Molecule SMILES: CC1OC2CC3C2C13C
Rotational constants A, B, C (GHz): 2.20054, 2.03641, 1.45786
Dipole moment mu (Debye): 1.5839
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1013.2295
Zero-point vibrational energy (Hartree): 0.183476
Internal energy at 0 K (Hartree): -387.072784
Internal energy at 298.15 K (Hartree): -387.06479
Enthalpy at 298.15 K (Hartree): -387.063846
Free energy at 298.15 K (Hartree): -387.104645
Heat capacity at 298.15 K (cal/mol K): 32.463
Atomization energy at 0 K (kcal/mol): -2027.3265842771
Atomization energy at 298.15 K (kcal/mol): -2040.974905027
Atomization enthalpy at 298.15 K (kcal/mol): -2052.829805055
Atomization free energy at 298.15 K (kcal/mol): -1884.693788577