Molecule SMILES: OC1CC2CN2C1C=O
Rotational constants A, B, C (GHz): 2.75216, 1.59052, 1.26969
Dipole moment mu (Debye): 1.7443
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1021.1411
Zero-point vibrational energy (Hartree): 0.14851
Internal energy at 0 K (Hartree): -439.071368
Internal energy at 298.15 K (Hartree): -439.063618
Enthalpy at 298.15 K (Hartree): -439.062673
Free energy at 298.15 K (Hartree): -439.103565
Heat capacity at 298.15 K (cal/mol K): 30.199
Atomization energy at 0 K (kcal/mol): -1741.5006273401
Atomization energy at 298.15 K (kcal/mol): -1752.635147036
Atomization enthalpy at 298.15 K (kcal/mol): -1762.71043154
Atomization free energy at 298.15 K (kcal/mol): -1618.5709867311