Molecule SMILES: CC1CCC(O)C1(C)O
Rotational constants A, B, C (GHz): 2.16692, 1.53408, 1.14936
Dipole moment mu (Debye): 1.8459
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1189.6193
Zero-point vibrational energy (Hartree): 0.20496
Internal energy at 0 K (Hartree): -425.445989
Internal energy at 298.15 K (Hartree): -425.435973
Enthalpy at 298.15 K (Hartree): -425.435029
Free energy at 298.15 K (Hartree): -425.479973
Heat capacity at 298.15 K (cal/mol K): 38.974
Atomization energy at 0 K (kcal/mol): -2124.4976079451
Atomization energy at 298.15 K (kcal/mol): -2138.6535834761
Atomization enthalpy at 298.15 K (kcal/mol): -2151.694475514
Atomization free energy at 298.15 K (kcal/mol): -1969.570028408