Molecule SMILES: CC1C2CC1C(C)(C)O2
Rotational constants A, B, C (GHz): 2.92708, 1.38394, 1.24086
Dipole moment mu (Debye): 1.4997
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1163.6258
Zero-point vibrational energy (Hartree): 0.205463
Internal energy at 0 K (Hartree): -388.279621
Internal energy at 298.15 K (Hartree): -388.270575
Enthalpy at 298.15 K (Hartree): -388.269631
Free energy at 298.15 K (Hartree): -388.312545
Heat capacity at 298.15 K (cal/mol K): 36.169
Atomization energy at 0 K (kcal/mol): -2156.7760433961
Atomization energy at 298.15 K (kcal/mol): -2171.5413301661
Atomization enthalpy at 298.15 K (kcal/mol): -2184.582222204
Atomization free energy at 298.15 K (kcal/mol): -2001.4393279911