Molecule SMILES: O=CC1=CC2OC2C1
Rotational constants A, B, C (GHz): 5.69064, 1.45219, 1.26328
Dipole moment mu (Debye): 3.0046
Isotropic polarizability alpha (Bohr^3): 65.41
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0701
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 917.4715
Zero-point vibrational energy (Hartree): 0.107337
Internal energy at 0 K (Hartree): -382.539306
Internal energy at 298.15 K (Hartree): -382.532779
Enthalpy at 298.15 K (Hartree): -382.531835
Free energy at 298.15 K (Hartree): -382.57017
Heat capacity at 298.15 K (cal/mol K): 24.452
Atomization energy at 0 K (kcal/mol): -1460.7643959021
Atomization energy at 298.15 K (kcal/mol): -1469.112148129
Atomization enthalpy at 298.15 K (kcal/mol): -1476.816703631
Atomization free energy at 298.15 K (kcal/mol): -1366.489953778