Molecule SMILES: CC1(O)CC1(C)CO
Rotational constants A, B, C (GHz): 3.18143, 1.52717, 1.26236
Dipole moment mu (Debye): 2.7535
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1045.5099
Zero-point vibrational energy (Hartree): 0.174193
Internal energy at 0 K (Hartree): -386.125075
Internal energy at 298.15 K (Hartree): -386.115443
Enthalpy at 298.15 K (Hartree): -386.114499
Free energy at 298.15 K (Hartree): -386.158498
Heat capacity at 298.15 K (cal/mol K): 36.147
Atomization energy at 0 K (kcal/mol): -1827.311855581
Atomization energy at 298.15 K (kcal/mol): -1839.042508827
Atomization enthalpy at 298.15 K (kcal/mol): -1850.305040359
Atomization free energy at 298.15 K (kcal/mol): -1694.530323672