Molecule SMILES: OC1C=CC2(OC12)C=O
Rotational constants A, B, C (GHz): 4.12351, 1.2076, 1.04088
Dipole moment mu (Debye): 1.0807
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1104.7503
Zero-point vibrational energy (Hartree): 0.111573
Internal energy at 0 K (Hartree): -457.747737
Internal energy at 298.15 K (Hartree): -457.740021
Enthalpy at 298.15 K (Hartree): -457.739077
Free energy at 298.15 K (Hartree): -457.78012
Heat capacity at 298.15 K (cal/mol K): 29.012
Atomization energy at 0 K (kcal/mol): -1551.03282057
Atomization energy at 298.15 K (kcal/mol): -1559.5230173401
Atomization enthalpy at 298.15 K (kcal/mol): -1567.8199413381
Atomization free energy at 298.15 K (kcal/mol): -1448.3284225401