Molecule SMILES: O=C1C2C=CC1C21CO1
Rotational constants A, B, C (GHz): 2.87182, 1.73548, 1.39435
Dipole moment mu (Debye): 0.8347
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 929.9026
Zero-point vibrational energy (Hartree): 0.112464
Internal energy at 0 K (Hartree): -420.5794
Internal energy at 298.15 K (Hartree): -420.57254
Enthalpy at 298.15 K (Hartree): -420.571596
Free energy at 298.15 K (Hartree): -420.610544
Heat capacity at 298.15 K (cal/mol K): 27.254
Atomization energy at 0 K (kcal/mol): -1582.0756908001
Atomization energy at 298.15 K (kcal/mol): -1591.103662783
Atomization enthalpy at 298.15 K (kcal/mol): -1599.400586781
Atomization free energy at 298.15 K (kcal/mol): -1478.8498327911