Molecule SMILES: OC1C=CC2C3OC1C23
Rotational constants A, B, C (GHz): 2.97384, 1.88091, 1.43614
Dipole moment mu (Debye): 2.5584
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 915.9846
Zero-point vibrational energy (Hartree): 0.138082
Internal energy at 0 K (Hartree): -421.789332
Internal energy at 298.15 K (Hartree): -421.78265
Enthalpy at 298.15 K (Hartree): -421.781706
Free energy at 298.15 K (Hartree): -421.820101
Heat capacity at 298.15 K (cal/mol K): 27.836
Atomization energy at 0 K (kcal/mol): -1713.4672902741
Atomization energy at 298.15 K (kcal/mol): -1724.384064347
Atomization enthalpy at 298.15 K (kcal/mol): -1733.866980355
Atomization free energy at 298.15 K (kcal/mol): -1596.6351546181