Molecule SMILES: O=C1C=CC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.38694, 2.04272, 1.18687
Dipole moment mu (Debye): 2.8696
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.1046
HOMO-LUMO gap (Hartree): 0.1471
Electronic spatial extent r2 (Bohr^2): 958.6491
Zero-point vibrational energy (Hartree): 0.088795
Internal energy at 0 K (Hartree): -456.578745
Internal energy at 298.15 K (Hartree): -456.571523
Enthalpy at 298.15 K (Hartree): -456.570579
Free energy at 298.15 K (Hartree): -456.610695
Heat capacity at 298.15 K (cal/mol K): 26.542
Atomization energy at 0 K (kcal/mol): -1445.3314395561
Atomization energy at 298.15 K (kcal/mol): -1452.3545202841
Atomization enthalpy at 298.15 K (kcal/mol): -1459.4654522721
Atomization free energy at 298.15 K (kcal/mol): -1355.726291901