Molecule SMILES: O=C1C2OC1C=CC=C2
Rotational constants A, B, C (GHz): 2.54529, 1.82775, 1.57798
Dipole moment mu (Debye): 1.7761
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0694
HOMO-LUMO gap (Hartree): 0.1548
Electronic spatial extent r2 (Bohr^2): 902.749
Zero-point vibrational energy (Hartree): 0.1139
Internal energy at 0 K (Hartree): -420.618369
Internal energy at 298.15 K (Hartree): -420.611572
Enthalpy at 298.15 K (Hartree): -420.610628
Free energy at 298.15 K (Hartree): -420.649499
Heat capacity at 298.15 K (cal/mol K): 26.752
Atomization energy at 0 K (kcal/mol): -1606.529089021
Atomization energy at 298.15 K (kcal/mol): -1615.596594071
Atomization enthalpy at 298.15 K (kcal/mol): -1623.893518069
Atomization free energy at 298.15 K (kcal/mol): -1503.294445886