Molecule SMILES: CC1C2C1C1(O)C(C)C21
Rotational constants A, B, C (GHz): 2.45948, 1.39435, 1.10942
Dipole moment mu (Debye): 1.263
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1208.6974
Zero-point vibrational energy (Hartree): 0.180756
Internal energy at 0 K (Hartree): -387.009959
Internal energy at 298.15 K (Hartree): -387.000733
Enthalpy at 298.15 K (Hartree): -386.999789
Free energy at 298.15 K (Hartree): -387.04325
Heat capacity at 298.15 K (cal/mol K): 35.97
Atomization energy at 0 K (kcal/mol): -1987.903331352
Atomization energy at 298.15 K (kcal/mol): -2000.7785610141
Atomization enthalpy at 298.15 K (kcal/mol): -2012.633461042
Atomization free energy at 298.15 K (kcal/mol): -1846.1678735221