Molecule SMILES: CC(CC([O-])=O)[NH+]=CN
Rotational constants A, B, C (GHz): 2.56085, 0.98473, 0.73756
Dipole moment mu (Debye): 7.9035
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1505.8865
Zero-point vibrational energy (Hartree): 0.158511
Internal energy at 0 K (Hartree): -456.395388
Internal energy at 298.15 K (Hartree): -456.385588
Enthalpy at 298.15 K (Hartree): -456.384643
Free energy at 298.15 K (Hartree): -456.430464
Heat capacity at 298.15 K (cal/mol K): 35.676
Atomization energy at 0 K (kcal/mol): -1795.8793022621
Atomization energy at 298.15 K (kcal/mol): -1806.615353743
Atomization enthalpy at 298.15 K (kcal/mol): -1817.283634252
Atomization free energy at 298.15 K (kcal/mol): -1667.762672259