Molecule SMILES: O=CC1C2C3CC3C12
Rotational constants A, B, C (GHz): 4.08175, 1.76633, 1.54427
Dipole moment mu (Debye): 3.1043
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 849.837
Zero-point vibrational energy (Hartree): 0.129924
Internal energy at 0 K (Hartree): -346.526651
Internal energy at 298.15 K (Hartree): -346.519829
Enthalpy at 298.15 K (Hartree): -346.518885
Free energy at 298.15 K (Hartree): -346.558267
Heat capacity at 298.15 K (cal/mol K): 26.283
Atomization energy at 0 K (kcal/mol): -1589.1565023561
Atomization energy at 298.15 K (kcal/mol): -1599.0968724251
Atomization enthalpy at 298.15 K (kcal/mol): -1607.987419937
Atomization free energy at 298.15 K (kcal/mol): -1482.2390089001