Molecule SMILES: C1C2OC2C2=COC=C12
Rotational constants A, B, C (GHz): 4.0662, 1.5385, 1.20882
Dipole moment mu (Debye): 1.7725
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 969.4605
Zero-point vibrational energy (Hartree): 0.115424
Internal energy at 0 K (Hartree): -420.632443
Internal energy at 298.15 K (Hartree): -420.626289
Enthalpy at 298.15 K (Hartree): -420.625345
Free energy at 298.15 K (Hartree): -420.662895
Heat capacity at 298.15 K (cal/mol K): 25.064
Atomization energy at 0 K (kcal/mol): -1615.3606506871
Atomization energy at 298.15 K (kcal/mol): -1624.8316440241
Atomization enthalpy at 298.15 K (kcal/mol): -1633.128568022
Atomization free energy at 298.15 K (kcal/mol): -1511.70055645