Molecule SMILES: CC1=CCC2OC12C=O
Rotational constants A, B, C (GHz): 2.41821, 1.6982, 1.17852
Dipole moment mu (Debye): 2.4549
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1064.9343
Zero-point vibrational energy (Hartree): 0.13455
Internal energy at 0 K (Hartree): -421.832531
Internal energy at 298.15 K (Hartree): -421.82435
Enthalpy at 298.15 K (Hartree): -421.823406
Free energy at 298.15 K (Hartree): -421.865161
Heat capacity at 298.15 K (cal/mol K): 30.759
Atomization energy at 0 K (kcal/mol): -1740.5750515651
Atomization energy at 298.15 K (kcal/mol): -1750.551189647
Atomization enthalpy at 298.15 K (kcal/mol): -1760.034105655
Atomization free energy at 298.15 K (kcal/mol): -1624.9107101581