Molecule SMILES: CCC12CCC(C)C1O2
Rotational constants A, B, C (GHz): 3.74323, 1.06884, 0.95108
Dipole moment mu (Debye): 1.7168
Isotropic polarizability alpha (Bohr^3): 85.3
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3387
Electronic spatial extent r2 (Bohr^2): 1366.2183
Zero-point vibrational energy (Hartree): 0.205771
Internal energy at 0 K (Hartree): -388.306749
Internal energy at 298.15 K (Hartree): -388.297374
Enthalpy at 298.15 K (Hartree): -388.29643
Free energy at 298.15 K (Hartree): -388.340757
Heat capacity at 298.15 K (cal/mol K): 35.962
Atomization energy at 0 K (kcal/mol): -2173.7991075481
Atomization energy at 298.15 K (kcal/mol): -2188.3579438571
Atomization enthalpy at 298.15 K (kcal/mol): -2201.398835895
Atomization free energy at 298.15 K (kcal/mol): -2019.1426118991