Molecule SMILES: CC1C2CC1(C)C(C)O2
Rotational constants A, B, C (GHz): 2.20808, 1.62854, 1.34945
Dipole moment mu (Debye): 1.6583
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1125.3981
Zero-point vibrational energy (Hartree): 0.205569
Internal energy at 0 K (Hartree): -388.283838
Internal energy at 298.15 K (Hartree): -388.274747
Enthalpy at 298.15 K (Hartree): -388.273803
Free energy at 298.15 K (Hartree): -388.316705
Heat capacity at 298.15 K (cal/mol K): 36.16
Atomization energy at 0 K (kcal/mol): -2159.4222488491
Atomization energy at 298.15 K (kcal/mol): -2174.1592977141
Atomization enthalpy at 298.15 K (kcal/mol): -2187.200189752
Atomization free energy at 298.15 K (kcal/mol): -2004.0497654311