Molecule SMILES: O=CC1NC1C#N
Rotational constants A, B, C (GHz): 4.63674, 1.96134, 1.50396
Dipole moment mu (Debye): 4.6916
Isotropic polarizability alpha (Bohr^3): 52.65
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 754.5042
Zero-point vibrational energy (Hartree): 0.077922
Internal energy at 0 K (Hartree): -339.419649
Internal energy at 298.15 K (Hartree): -339.413113
Enthalpy at 298.15 K (Hartree): -339.412169
Free energy at 298.15 K (Hartree): -339.450566
Heat capacity at 298.15 K (cal/mol K): 22.396
Atomization energy at 0 K (kcal/mol): -1128.994112512
Atomization energy at 298.15 K (kcal/mol): -1134.669303908
Atomization enthalpy at 298.15 K (kcal/mol): -1140.595498904
Atomization free energy at 298.15 K (kcal/mol): -1056.890818376