Molecule SMILES: CC1C2COC2C1=O
Rotational constants A, B, C (GHz): 2.90485, 2.27765, 1.58744
Dipole moment mu (Debye): 3.7131
Isotropic polarizability alpha (Bohr^3): 64.5
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 836.625
Zero-point vibrational energy (Hartree): 0.130125
Internal energy at 0 K (Hartree): -383.715951
Internal energy at 298.15 K (Hartree): -383.708647
Enthalpy at 298.15 K (Hartree): -383.707703
Free energy at 298.15 K (Hartree): -383.747777
Heat capacity at 298.15 K (cal/mol K): 26.839
Atomization energy at 0 K (kcal/mol): -1571.2681032931
Atomization energy at 298.15 K (kcal/mol): -1580.905386515
Atomization enthalpy at 298.15 K (kcal/mol): -1589.795934027
Atomization free energy at 298.15 K (kcal/mol): -1464.226363055