Molecule SMILES: CC1CC1CC(O)CO
Rotational constants A, B, C (GHz): 3.95999, 0.71363, 0.65836
Dipole moment mu (Debye): 2.9352
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1771.0974
Zero-point vibrational energy (Hartree): 0.204441
Internal energy at 0 K (Hartree): -425.411385
Internal energy at 298.15 K (Hartree): -425.400821
Enthalpy at 298.15 K (Hartree): -425.399877
Free energy at 298.15 K (Hartree): -425.447292
Heat capacity at 298.15 K (cal/mol K): 39.069
Atomization energy at 0 K (kcal/mol): -2102.7832865091
Atomization energy at 298.15 K (kcal/mol): -2116.5953871081
Atomization enthalpy at 298.15 K (kcal/mol): -2129.636279146
Atomization free energy at 298.15 K (kcal/mol): -1949.0624067791