Molecule SMILES: CC(O)CC1CC1(C)O
Rotational constants A, B, C (GHz): 3.36462, 0.78422, 0.73124
Dipole moment mu (Debye): 2.1225
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1666.6439
Zero-point vibrational energy (Hartree): 0.202194
Internal energy at 0 K (Hartree): -425.414757
Internal energy at 298.15 K (Hartree): -425.403739
Enthalpy at 298.15 K (Hartree): -425.402795
Free energy at 298.15 K (Hartree): -425.451161
Heat capacity at 298.15 K (cal/mol K): 40.886
Atomization energy at 0 K (kcal/mol): -2104.8992468571
Atomization energy at 298.15 K (kcal/mol): -2118.42645837
Atomization enthalpy at 298.15 K (kcal/mol): -2131.467350408
Atomization free energy at 298.15 K (kcal/mol): -1951.4902391