Molecule SMILES: OCC1=CC(=O)C2CC12
Rotational constants A, B, C (GHz): 2.9518, 1.25464, 0.94354
Dipole moment mu (Debye): 5.3817
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1217.4618
Zero-point vibrational energy (Hartree): 0.136062
Internal energy at 0 K (Hartree): -421.840191
Internal energy at 298.15 K (Hartree): -421.832054
Enthalpy at 298.15 K (Hartree): -421.83111
Free energy at 298.15 K (Hartree): -421.873165
Heat capacity at 298.15 K (cal/mol K): 30.564
Atomization energy at 0 K (kcal/mol): -1745.3817705051
Atomization energy at 298.15 K (kcal/mol): -1755.3855189831
Atomization enthalpy at 298.15 K (kcal/mol): -1764.8684349911
Atomization free energy at 298.15 K (kcal/mol): -1629.933292194