Molecule SMILES: CC12OC1C=CC2C=O
Rotational constants A, B, C (GHz): 2.51056, 1.56067, 1.16333
Dipole moment mu (Debye): 3.1034
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1076.3213
Zero-point vibrational energy (Hartree): 0.134452
Internal energy at 0 K (Hartree): -421.825692
Internal energy at 298.15 K (Hartree): -421.817469
Enthalpy at 298.15 K (Hartree): -421.816525
Free energy at 298.15 K (Hartree): -421.858838
Heat capacity at 298.15 K (cal/mol K): 30.725
Atomization energy at 0 K (kcal/mol): -1736.2835175141
Atomization energy at 298.15 K (kcal/mol): -1746.2333002181
Atomization enthalpy at 298.15 K (kcal/mol): -1755.716216226
Atomization free energy at 298.15 K (kcal/mol): -1620.9429707511