Molecule SMILES: CC12CC1CC2(O)CO
Rotational constants A, B, C (GHz): 2.62643, 1.33645, 1.19868
Dipole moment mu (Debye): 2.4077
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1157.9362
Zero-point vibrational energy (Hartree): 0.181331
Internal energy at 0 K (Hartree): -424.197516
Internal energy at 298.15 K (Hartree): -424.188156
Enthalpy at 298.15 K (Hartree): -424.187212
Free energy at 298.15 K (Hartree): -424.23093
Heat capacity at 298.15 K (cal/mol K): 36.435
Atomization energy at 0 K (kcal/mol): -1968.9211841021
Atomization energy at 298.15 K (kcal/mol): -1981.7117000491
Atomization enthalpy at 298.15 K (kcal/mol): -1993.566600077
Atomization free energy at 298.15 K (kcal/mol): -1827.0068862071