Molecule SMILES: CC12CC(C1)CC2CO
Rotational constants A, B, C (GHz): 2.52418, 1.38854, 1.087
Dipole moment mu (Debye): 1.3465
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3405
Electronic spatial extent r2 (Bohr^2): 1217.2523
Zero-point vibrational energy (Hartree): 0.207118
Internal energy at 0 K (Hartree): -388.283498
Internal energy at 298.15 K (Hartree): -388.274674
Enthalpy at 298.15 K (Hartree): -388.27373
Free energy at 298.15 K (Hartree): -388.316556
Heat capacity at 298.15 K (cal/mol K): 35.155
Atomization energy at 0 K (kcal/mol): -2159.2088957891
Atomization energy at 298.15 K (kcal/mol): -2174.1134895571
Atomization enthalpy at 298.15 K (kcal/mol): -2187.154381595
Atomization free energy at 298.15 K (kcal/mol): -2003.9562665901