Molecule SMILES: NC=[NH+]CC(=O)C([O-])=O
Rotational constants A, B, C (GHz): 5.04944, 0.72754, 0.63846
Dipole moment mu (Debye): 18.2804
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.1725
LUMO energy (Hartree): -0.0824
HOMO-LUMO gap (Hartree): 0.0901
Electronic spatial extent r2 (Bohr^2): 1627.8169
Zero-point vibrational energy (Hartree): 0.110168
Internal energy at 0 K (Hartree): -491.080226
Internal energy at 298.15 K (Hartree): -491.070736
Enthalpy at 298.15 K (Hartree): -491.069792
Free energy at 298.15 K (Hartree): -491.116559
Heat capacity at 298.15 K (cal/mol K): 32.508
Atomization energy at 0 K (kcal/mol): -1462.121697869
Atomization energy at 298.15 K (kcal/mol): -1469.497438655
Atomization enthalpy at 298.15 K (kcal/mol): -1477.7943626531
Atomization free energy at 298.15 K (kcal/mol): -1361.279746551