Molecule SMILES: C1CC1COCC=O
Rotational constants A, B, C (GHz): 8.97281, 0.71361, 0.68855
Dipole moment mu (Debye): 2.9746
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1599.7496
Zero-point vibrational energy (Hartree): 0.151124
Internal energy at 0 K (Hartree): -384.91958
Internal energy at 298.15 K (Hartree): -384.91055
Enthalpy at 298.15 K (Hartree): -384.909606
Free energy at 298.15 K (Hartree): -384.954888
Heat capacity at 298.15 K (cal/mol K): 30.682
Atomization energy at 0 K (kcal/mol): -1698.70451354
Atomization energy at 298.15 K (kcal/mol): -1709.035821716
Atomization enthalpy at 298.15 K (kcal/mol): -1719.112361238
Atomization free energy at 298.15 K (kcal/mol): -1580.476797868