Molecule SMILES: OC1CCN2C1CC2=O
Rotational constants A, B, C (GHz): 3.35105, 1.37469, 1.13602
Dipole moment mu (Debye): 3.8203
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1080.7008
Zero-point vibrational energy (Hartree): 0.149349
Internal energy at 0 K (Hartree): -439.109372
Internal energy at 298.15 K (Hartree): -439.10162
Enthalpy at 298.15 K (Hartree): -439.100676
Free energy at 298.15 K (Hartree): -439.141756
Heat capacity at 298.15 K (cal/mol K): 30.036
Atomization energy at 0 K (kcal/mol): -1765.3484793761
Atomization energy at 298.15 K (kcal/mol): -1776.481744054
Atomization enthalpy at 298.15 K (kcal/mol): -1786.557656067
Atomization free energy at 298.15 K (kcal/mol): -1642.53618295