Molecule SMILES: O=C1C2CCC2C11CO1
Rotational constants A, B, C (GHz): 2.52543, 1.71845, 1.22134
Dipole moment mu (Debye): 3.5509
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1032.1162
Zero-point vibrational energy (Hartree): 0.135566
Internal energy at 0 K (Hartree): -421.787854
Internal energy at 298.15 K (Hartree): -421.780178
Enthalpy at 298.15 K (Hartree): -421.779234
Free energy at 298.15 K (Hartree): -421.82042
Heat capacity at 298.15 K (cal/mol K): 29.072
Atomization energy at 0 K (kcal/mol): -1712.5398319721
Atomization energy at 298.15 K (kcal/mol): -1722.832862099
Atomization enthalpy at 298.15 K (kcal/mol): -1732.315778107
Atomization free energy at 298.15 K (kcal/mol): -1596.8353299891