Molecule SMILES: CCC1CC(O)C1(C)O
Rotational constants A, B, C (GHz): 2.39739, 1.12957, 0.95989
Dipole moment mu (Debye): 1.1992
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1375.8662
Zero-point vibrational energy (Hartree): 0.203116
Internal energy at 0 K (Hartree): -425.423318
Internal energy at 298.15 K (Hartree): -425.41268
Enthalpy at 298.15 K (Hartree): -425.411736
Free energy at 298.15 K (Hartree): -425.458368
Heat capacity at 298.15 K (cal/mol K): 40.113
Atomization energy at 0 K (kcal/mol): -2110.2713514061
Atomization energy at 298.15 K (kcal/mol): -2124.0370163391
Atomization enthalpy at 298.15 K (kcal/mol): -2137.0779083771
Atomization free energy at 298.15 K (kcal/mol): -1956.0126964631