Molecule SMILES: CC1=C(C)C(O)CC1
Rotational constants A, B, C (GHz): 2.66502, 1.94321, 1.27571
Dipole moment mu (Debye): 1.7936
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1023.532
Zero-point vibrational energy (Hartree): 0.176427
Internal energy at 0 K (Hartree): -349.033021
Internal energy at 298.15 K (Hartree): -349.024042
Enthalpy at 298.15 K (Hartree): -349.023097
Free energy at 298.15 K (Hartree): -349.066359
Heat capacity at 298.15 K (cal/mol K): 33.177
Atomization energy at 0 K (kcal/mol): -1906.2229948581
Atomization energy at 298.15 K (kcal/mol): -1918.3640389901
Atomization enthalpy at 298.15 K (kcal/mol): -1929.625943013
Atomization free energy at 298.15 K (kcal/mol): -1773.644148356