Molecule SMILES: O=C1C2CC2C11CCC1
Rotational constants A, B, C (GHz): 2.68501, 1.56002, 1.22996
Dipole moment mu (Debye): 3.1582
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1077.1117
Zero-point vibrational energy (Hartree): 0.159902
Internal energy at 0 K (Hartree): -385.870909
Internal energy at 298.15 K (Hartree): -385.863069
Enthalpy at 298.15 K (Hartree): -385.862125
Free energy at 298.15 K (Hartree): -385.903405
Heat capacity at 298.15 K (cal/mol K): 30.536
Atomization energy at 0 K (kcal/mol): -1900.990824816
Atomization energy at 298.15 K (kcal/mol): -1912.958676464
Atomization enthalpy at 298.15 K (kcal/mol): -1923.627584482
Atomization free energy at 298.15 K (kcal/mol): -1772.1274591031