Molecule SMILES: CC1C2CCC1(O)C2=O
Rotational constants A, B, C (GHz): 2.18661, 1.70087, 1.45929
Dipole moment mu (Debye): 2.2777
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1021.768
Zero-point vibrational energy (Hartree): 0.15951
Internal energy at 0 K (Hartree): -423.034339
Internal energy at 298.15 K (Hartree): -423.025903
Enthalpy at 298.15 K (Hartree): -423.024959
Free energy at 298.15 K (Hartree): -423.06688
Heat capacity at 298.15 K (cal/mol K): 32.713
Atomization energy at 0 K (kcal/mol): -1866.8687679231
Atomization energy at 298.15 K (kcal/mol): -1878.4619966981
Atomization enthalpy at 298.15 K (kcal/mol): -1889.1309047161
Atomization free energy at 298.15 K (kcal/mol): -1737.7776164431