Molecule SMILES: OC12CC1C(CC2)C=O
Rotational constants A, B, C (GHz): 3.03201, 1.12782, 1.07306
Dipole moment mu (Debye): 3.8894
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1202.5593
Zero-point vibrational energy (Hartree): 0.158878
Internal energy at 0 K (Hartree): -423.032115
Internal energy at 298.15 K (Hartree): -423.023586
Enthalpy at 298.15 K (Hartree): -423.022642
Free energy at 298.15 K (Hartree): -423.065593
Heat capacity at 298.15 K (cal/mol K): 32.566
Atomization energy at 0 K (kcal/mol): -1865.473187907
Atomization energy at 298.15 K (kcal/mol): -1877.0080583451
Atomization enthalpy at 298.15 K (kcal/mol): -1887.676966363
Atomization free energy at 298.15 K (kcal/mol): -1736.97001236