Molecule SMILES: O=C1C=CC2COC12
Rotational constants A, B, C (GHz): 3.7196, 2.28032, 1.61381
Dipole moment mu (Debye): 4.5455
Isotropic polarizability alpha (Bohr^3): 63.52
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 770.5043
Zero-point vibrational energy (Hartree): 0.108873
Internal energy at 0 K (Hartree): -382.543557
Internal energy at 298.15 K (Hartree): -382.537414
Enthalpy at 298.15 K (Hartree): -382.53647
Free energy at 298.15 K (Hartree): -382.573977
Heat capacity at 298.15 K (cal/mol K): 23.259
Atomization energy at 0 K (kcal/mol): -1463.4319366611
Atomization energy at 298.15 K (kcal/mol): -1472.020652344
Atomization enthalpy at 298.15 K (kcal/mol): -1479.725207846
Atomization free energy at 298.15 K (kcal/mol): -1368.8788805411