Molecule SMILES: c1cocc1CCC=O
Rotational constants A, B, C (GHz): 6.16662, 0.67679, 0.63449
Dipole moment mu (Debye): 2.0411
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1673.4299
Zero-point vibrational energy (Hartree): 0.135524
Internal energy at 0 K (Hartree): -421.861866
Internal energy at 298.15 K (Hartree): -421.853327
Enthalpy at 298.15 K (Hartree): -421.852382
Free energy at 298.15 K (Hartree): -421.896863
Heat capacity at 298.15 K (cal/mol K): 30.123
Atomization energy at 0 K (kcal/mol): -1758.9830280801
Atomization energy at 298.15 K (kcal/mol): -1768.7345179401
Atomization enthalpy at 298.15 K (kcal/mol): -1778.216806439
Atomization free energy at 298.15 K (kcal/mol): -1644.804000476