Molecule SMILES: CCC12CC1C(=O)C2O
Rotational constants A, B, C (GHz): 2.84517, 1.24841, 1.05157
Dipole moment mu (Debye): 2.4137
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1206.9455
Zero-point vibrational energy (Hartree): 0.157653
Internal energy at 0 K (Hartree): -423.018692
Internal energy at 298.15 K (Hartree): -423.009461
Enthalpy at 298.15 K (Hartree): -423.008517
Free energy at 298.15 K (Hartree): -423.052823
Heat capacity at 298.15 K (cal/mol K): 34.108
Atomization energy at 0 K (kcal/mol): -1857.0501346001
Atomization energy at 298.15 K (kcal/mol): -1868.1444937201
Atomization enthalpy at 298.15 K (kcal/mol): -1878.813401738
Atomization free energy at 298.15 K (kcal/mol): -1728.9567224301