Molecule SMILES: O=C1C=CC2C3OC1C23
Rotational constants A, B, C (GHz): 3.12526, 1.8775, 1.42971
Dipole moment mu (Debye): 4.3417
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 888.7619
Zero-point vibrational energy (Hartree): 0.114505
Internal energy at 0 K (Hartree): -420.609102
Internal energy at 298.15 K (Hartree): -420.602814
Enthalpy at 298.15 K (Hartree): -420.601869
Free energy at 298.15 K (Hartree): -420.639673
Heat capacity at 298.15 K (cal/mol K): 25.565
Atomization energy at 0 K (kcal/mol): -1600.7139631181
Atomization energy at 298.15 K (kcal/mol): -1610.1008702491
Atomization enthalpy at 298.15 K (kcal/mol): -1618.3971667381
Atomization free energy at 298.15 K (kcal/mol): -1497.1285424521