Molecule SMILES: OC1CN2CC2CC1=O
Rotational constants A, B, C (GHz): 2.85173, 1.50015, 1.10621
Dipole moment mu (Debye): 2.5538
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1090.9062
Zero-point vibrational energy (Hartree): 0.148495
Internal energy at 0 K (Hartree): -439.077796
Internal energy at 298.15 K (Hartree): -439.069884
Enthalpy at 298.15 K (Hartree): -439.06894
Free energy at 298.15 K (Hartree): -439.111068
Heat capacity at 298.15 K (cal/mol K): 30.492
Atomization energy at 0 K (kcal/mol): -1745.534255192
Atomization energy at 298.15 K (kcal/mol): -1756.56711843
Atomization enthalpy at 298.15 K (kcal/mol): -1766.643030443
Atomization free energy at 298.15 K (kcal/mol): -1623.279186758