Molecule SMILES: COC1C=CC(=O)C1=O
Rotational constants A, B, C (GHz): 3.17804, 1.32972, 0.9752
Dipole moment mu (Debye): 4.3201
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0967
HOMO-LUMO gap (Hartree): 0.1328
Electronic spatial extent r2 (Bohr^2): 1155.2662
Zero-point vibrational energy (Hartree): 0.111274
Internal energy at 0 K (Hartree): -457.779443
Internal energy at 298.15 K (Hartree): -457.771107
Enthalpy at 298.15 K (Hartree): -457.770163
Free energy at 298.15 K (Hartree): -457.813061
Heat capacity at 298.15 K (cal/mol K): 29.625
Atomization energy at 0 K (kcal/mol): -1570.9286209241
Atomization energy at 298.15 K (kcal/mol): -1579.029762114
Atomization enthalpy at 298.15 K (kcal/mol): -1587.3266861121
Atomization free energy at 298.15 K (kcal/mol): -1468.999196509