Molecule SMILES: OC1CC=CC1CC=O
Rotational constants A, B, C (GHz): 3.17418, 1.03598, 0.86977
Dipole moment mu (Debye): 2.506
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1339.9417
Zero-point vibrational energy (Hartree): 0.15838
Internal energy at 0 K (Hartree): -423.042185
Internal energy at 298.15 K (Hartree): -423.033267
Enthalpy at 298.15 K (Hartree): -423.032322
Free energy at 298.15 K (Hartree): -423.07688
Heat capacity at 298.15 K (cal/mol K): 32.777
Atomization energy at 0 K (kcal/mol): -1871.7922035371
Atomization energy at 298.15 K (kcal/mol): -1883.0829729741
Atomization enthalpy at 298.15 K (kcal/mol): -1893.751253483
Atomization free energy at 298.15 K (kcal/mol): -1744.052706443