Molecule SMILES: OC12COC1C=CC2=O
Rotational constants A, B, C (GHz): 2.50643, 1.93103, 1.36912
Dipole moment mu (Debye): 1.7689
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0691
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 927.1672
Zero-point vibrational energy (Hartree): 0.112924
Internal energy at 0 K (Hartree): -457.766362
Internal energy at 298.15 K (Hartree): -457.759102
Enthalpy at 298.15 K (Hartree): -457.758158
Free energy at 298.15 K (Hartree): -457.798021
Heat capacity at 298.15 K (cal/mol K): 27.953
Atomization energy at 0 K (kcal/mol): -1562.7201756951
Atomization energy at 298.15 K (kcal/mol): -1571.496516569
Atomization enthalpy at 298.15 K (kcal/mol): -1579.793440567
Atomization free energy at 298.15 K (kcal/mol): -1459.561461149