Molecule SMILES: OC12CC1C(=O)C=C2
Rotational constants A, B, C (GHz): 4.27004, 1.81247, 1.5251
Dipole moment mu (Debye): 4.1794
Isotropic polarizability alpha (Bohr^3): 63.39
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 818.9935
Zero-point vibrational energy (Hartree): 0.107248
Internal energy at 0 K (Hartree): -382.548032
Internal energy at 298.15 K (Hartree): -382.541356
Enthalpy at 298.15 K (Hartree): -382.540411
Free energy at 298.15 K (Hartree): -382.578574
Heat capacity at 298.15 K (cal/mol K): 26.042
Atomization energy at 0 K (kcal/mol): -1466.240039436
Atomization energy at 298.15 K (kcal/mol): -1474.4942928221
Atomization enthalpy at 298.15 K (kcal/mol): -1482.198220815
Atomization free energy at 298.15 K (kcal/mol): -1371.7635394141