Molecule SMILES: O=C1CC2CC12C1CC1
Rotational constants A, B, C (GHz): 2.74854, 1.48748, 1.16687
Dipole moment mu (Debye): 2.9784
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1112.6035
Zero-point vibrational energy (Hartree): 0.159317
Internal energy at 0 K (Hartree): -385.87016
Internal energy at 298.15 K (Hartree): -385.862044
Enthalpy at 298.15 K (Hartree): -385.8611
Free energy at 298.15 K (Hartree): -385.903247
Heat capacity at 298.15 K (cal/mol K): 31.387
Atomization energy at 0 K (kcal/mol): -1900.520820575
Atomization energy at 298.15 K (kcal/mol): -1912.3154797391
Atomization enthalpy at 298.15 K (kcal/mol): -1922.984387757
Atomization free energy at 298.15 K (kcal/mol): -1772.028312681