Molecule SMILES: COC1C(O)C=CC1=O
Rotational constants A, B, C (GHz): 2.10776, 1.81165, 1.07244
Dipole moment mu (Debye): 0.6722
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 1106.8595
Zero-point vibrational energy (Hartree): 0.135329
Internal energy at 0 K (Hartree): -458.974165
Internal energy at 298.15 K (Hartree): -458.965512
Enthalpy at 298.15 K (Hartree): -458.964568
Free energy at 298.15 K (Hartree): -459.007796
Heat capacity at 298.15 K (cal/mol K): 31.632
Atomization energy at 0 K (kcal/mol): -1692.7758085081
Atomization energy at 298.15 K (kcal/mol): -1702.455134833
Atomization enthalpy at 298.15 K (kcal/mol): -1711.938050841
Atomization free energy at 298.15 K (kcal/mol): -1577.483579938