Molecule SMILES: CC1CC(O)CC1(C)C
Rotational constants A, B, C (GHz): 2.1388, 1.40756, 1.14035
Dipole moment mu (Debye): 1.4149
Isotropic polarizability alpha (Bohr^3): 87.76
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 1257.2608
Zero-point vibrational energy (Hartree): 0.228324
Internal energy at 0 K (Hartree): -389.51624
Internal energy at 298.15 K (Hartree): -389.506067
Enthalpy at 298.15 K (Hartree): -389.505123
Free energy at 298.15 K (Hartree): -389.550363
Heat capacity at 298.15 K (cal/mol K): 40.073
Atomization energy at 0 K (kcal/mol): -2304.913975553
Atomization energy at 298.15 K (kcal/mol): -2320.749165168
Atomization enthalpy at 298.15 K (kcal/mol): -2334.976049216
Atomization free energy at 298.15 K (kcal/mol): -2136.958681667