Molecule SMILES: CC1N2CC2C(O)C1=O
Rotational constants A, B, C (GHz): 2.3914, 1.81115, 1.21008
Dipole moment mu (Debye): 1.1098
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1041.1725
Zero-point vibrational energy (Hartree): 0.147338
Internal energy at 0 K (Hartree): -439.079894
Internal energy at 298.15 K (Hartree): -439.07158
Enthalpy at 298.15 K (Hartree): -439.070636
Free energy at 298.15 K (Hartree): -439.112683
Heat capacity at 298.15 K (cal/mol K): 31.745
Atomization energy at 0 K (kcal/mol): -1746.8507690741
Atomization energy at 298.15 K (kcal/mol): -1757.631373694
Atomization enthalpy at 298.15 K (kcal/mol): -1767.707285707
Atomization free energy at 298.15 K (kcal/mol): -1624.292613793