Molecule SMILES: CC12CC(CC1)C2CO
Rotational constants A, B, C (GHz): 2.34221, 1.37687, 1.1627
Dipole moment mu (Debye): 1.588
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1206.5342
Zero-point vibrational energy (Hartree): 0.207278
Internal energy at 0 K (Hartree): -388.283998
Internal energy at 298.15 K (Hartree): -388.275122
Enthalpy at 298.15 K (Hartree): -388.274178
Free energy at 298.15 K (Hartree): -388.317289
Heat capacity at 298.15 K (cal/mol K): 35.211
Atomization energy at 0 K (kcal/mol): -2159.5226502891
Atomization energy at 298.15 K (kcal/mol): -2174.3946135891
Atomization enthalpy at 298.15 K (kcal/mol): -2187.435505627
Atomization free energy at 298.15 K (kcal/mol): -2004.4162306871