Molecule SMILES: CC1=CC2COC2C1=O
Rotational constants A, B, C (GHz): 2.91247, 1.56196, 1.15962
Dipole moment mu (Debye): 4.2451
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 1069.1854
Zero-point vibrational energy (Hartree): 0.136407
Internal energy at 0 K (Hartree): -421.841801
Internal energy at 298.15 K (Hartree): -421.833888
Enthalpy at 298.15 K (Hartree): -421.832944
Free energy at 298.15 K (Hartree): -421.874583
Heat capacity at 298.15 K (cal/mol K): 29.267
Atomization energy at 0 K (kcal/mol): -1746.392059995
Atomization energy at 298.15 K (kcal/mol): -1756.5363704891
Atomization enthalpy at 298.15 K (kcal/mol): -1766.019286497
Atomization free energy at 298.15 K (kcal/mol): -1630.823099956