Molecule SMILES: OC12CCC1C(C2)C=O
Rotational constants A, B, C (GHz): 3.13443, 1.12606, 0.97259
Dipole moment mu (Debye): 3.5177
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1246.918
Zero-point vibrational energy (Hartree): 0.157798
Internal energy at 0 K (Hartree): -423.007285
Internal energy at 298.15 K (Hartree): -422.998511
Enthalpy at 298.15 K (Hartree): -422.997567
Free energy at 298.15 K (Hartree): -423.041476
Heat capacity at 298.15 K (cal/mol K): 32.758
Atomization energy at 0 K (kcal/mol): -1849.8921394371
Atomization energy at 298.15 K (kcal/mol): -1861.27327017
Atomization enthalpy at 298.15 K (kcal/mol): -1871.942178188
Atomization free energy at 298.15 K (kcal/mol): -1721.8363778071