Molecule SMILES: OC1CN2C1CCC2=O
Rotational constants A, B, C (GHz): 2.64216, 1.58984, 1.25907
Dipole moment mu (Debye): 3.8512
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1038.1252
Zero-point vibrational energy (Hartree): 0.149502
Internal energy at 0 K (Hartree): -439.105317
Internal energy at 298.15 K (Hartree): -439.097488
Enthalpy at 298.15 K (Hartree): -439.096544
Free energy at 298.15 K (Hartree): -439.138049
Heat capacity at 298.15 K (cal/mol K): 29.915
Atomization energy at 0 K (kcal/mol): -1762.8039303811
Atomization energy at 298.15 K (kcal/mol): -1773.888876866
Atomization enthalpy at 298.15 K (kcal/mol): -1783.964788879
Atomization free energy at 298.15 K (kcal/mol): -1640.2100070871