Molecule SMILES: CCC12CC1C(C)(C)O2
Rotational constants A, B, C (GHz): 3.01979, 1.15236, 1.05568
Dipole moment mu (Debye): 1.4048
Isotropic polarizability alpha (Bohr^3): 86.18
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1312.2629
Zero-point vibrational energy (Hartree): 0.203303
Internal energy at 0 K (Hartree): -388.272616
Internal energy at 298.15 K (Hartree): -388.262708
Enthalpy at 298.15 K (Hartree): -388.261764
Free energy at 298.15 K (Hartree): -388.306857
Heat capacity at 298.15 K (cal/mol K): 38.139
Atomization energy at 0 K (kcal/mol): -2152.3803428511
Atomization energy at 298.15 K (kcal/mol): -2166.6047168631
Atomization enthalpy at 298.15 K (kcal/mol): -2179.645608901
Atomization free energy at 298.15 K (kcal/mol): -1997.8700567991