Molecule SMILES: CC12C3CC(C13)C2(C)O
Rotational constants A, B, C (GHz): 2.18091, 1.92052, 1.48554
Dipole moment mu (Debye): 1.0177
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1020.9223
Zero-point vibrational energy (Hartree): 0.18138
Internal energy at 0 K (Hartree): -387.046738
Internal energy at 298.15 K (Hartree): -387.038015
Enthalpy at 298.15 K (Hartree): -387.037071
Free energy at 298.15 K (Hartree): -387.079108
Heat capacity at 298.15 K (cal/mol K): 35.024
Atomization energy at 0 K (kcal/mol): -2010.9824848631
Atomization energy at 298.15 K (kcal/mol): -2024.1733515521
Atomization enthalpy at 298.15 K (kcal/mol): -2036.02825158
Atomization free energy at 298.15 K (kcal/mol): -1868.6690912441