Molecule SMILES: O=C1OC2C3C=CC1C23
Rotational constants A, B, C (GHz): 3.20448, 1.94494, 1.56913
Dipole moment mu (Debye): 4.0194
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 845.8347
Zero-point vibrational energy (Hartree): 0.11546
Internal energy at 0 K (Hartree): -420.65487
Internal energy at 298.15 K (Hartree): -420.648915
Enthalpy at 298.15 K (Hartree): -420.647971
Free energy at 298.15 K (Hartree): -420.685068
Heat capacity at 298.15 K (cal/mol K): 24.713
Atomization energy at 0 K (kcal/mol): -1629.4337950301
Atomization energy at 298.15 K (kcal/mol): -1639.029662658
Atomization enthalpy at 298.15 K (kcal/mol): -1647.326586656
Atomization free energy at 298.15 K (kcal/mol): -1525.614313507