Molecule SMILES: OC1C(=O)C=CC11CO1
Rotational constants A, B, C (GHz): 2.97918, 1.55733, 1.12286
Dipole moment mu (Debye): 2.3967
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1030.51
Zero-point vibrational energy (Hartree): 0.112012
Internal energy at 0 K (Hartree): -457.765174
Internal energy at 298.15 K (Hartree): -457.757552
Enthalpy at 298.15 K (Hartree): -457.756607
Free energy at 298.15 K (Hartree): -457.797393
Heat capacity at 298.15 K (cal/mol K): 28.964
Atomization energy at 0 K (kcal/mol): -1561.9746950031
Atomization energy at 298.15 K (kcal/mol): -1570.523877619
Atomization enthalpy at 298.15 K (kcal/mol): -1578.820174108
Atomization free energy at 298.15 K (kcal/mol): -1459.167385497