Molecule SMILES: O=C1OC2C=CC1C=C2
Rotational constants A, B, C (GHz): 2.79415, 1.8444, 1.84435
Dipole moment mu (Debye): 4.2724
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 838.0581
Zero-point vibrational energy (Hartree): 0.115171
Internal energy at 0 K (Hartree): -420.660361
Internal energy at 298.15 K (Hartree): -420.654222
Enthalpy at 298.15 K (Hartree): -420.653277
Free energy at 298.15 K (Hartree): -420.69059
Heat capacity at 298.15 K (cal/mol K): 25.739
Atomization energy at 0 K (kcal/mol): -1632.8794469491
Atomization energy at 298.15 K (kcal/mol): -1642.359852921
Atomization enthalpy at 298.15 K (kcal/mol): -1650.65614941
Atomization free energy at 298.15 K (kcal/mol): -1529.079418205