Molecule SMILES: CC12CC1C(C)(C)CO2
Rotational constants A, B, C (GHz): 2.75905, 1.34762, 1.26785
Dipole moment mu (Debye): 1.2661
Isotropic polarizability alpha (Bohr^3): 84.81
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1172.2534
Zero-point vibrational energy (Hartree): 0.204802
Internal energy at 0 K (Hartree): -388.296149
Internal energy at 298.15 K (Hartree): -388.286808
Enthalpy at 298.15 K (Hartree): -388.285864
Free energy at 298.15 K (Hartree): -388.329242
Heat capacity at 298.15 K (cal/mol K): 37.125
Atomization energy at 0 K (kcal/mol): -2167.1475121481
Atomization energy at 298.15 K (kcal/mol): -2181.7276837631
Atomization enthalpy at 298.15 K (kcal/mol): -2194.768575801
Atomization free energy at 298.15 K (kcal/mol): -2011.9168457641