Molecule SMILES: NC=[NH+]CC(CO)=N[O-]
Rotational constants A, B, C (GHz): 2.56293, 1.28741, 1.02967
Dipole moment mu (Debye): 9.0007
Isotropic polarizability alpha (Bohr^3): 85.35
HOMO energy (Hartree): -0.1509
LUMO energy (Hartree): -0.0707
HOMO-LUMO gap (Hartree): 0.0801
Electronic spatial extent r2 (Bohr^2): 1180.7531
Zero-point vibrational energy (Hartree): 0.14639
Internal energy at 0 K (Hartree): -472.294853
Internal energy at 298.15 K (Hartree): -472.28559
Enthalpy at 298.15 K (Hartree): -472.284646
Free energy at 298.15 K (Hartree): -472.328766
Heat capacity at 298.15 K (cal/mol K): 34.457
Atomization energy at 0 K (kcal/mol): -1584.188513603
Atomization energy at 298.15 K (kcal/mol): -1594.372357164
Atomization enthalpy at 298.15 K (kcal/mol): -1604.448269177
Atomization free energy at 298.15 K (kcal/mol): -1461.7194646