Molecule SMILES: CC1C2CC2(C=O)C1=O
Rotational constants A, B, C (GHz): 3.0676, 1.28757, 1.00803
Dipole moment mu (Debye): 3.0563
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1176.0275
Zero-point vibrational energy (Hartree): 0.13417
Internal energy at 0 K (Hartree): -421.83256
Internal energy at 298.15 K (Hartree): -421.823885
Enthalpy at 298.15 K (Hartree): -421.822941
Free energy at 298.15 K (Hartree): -421.866097
Heat capacity at 298.15 K (cal/mol K): 31.502
Atomization energy at 0 K (kcal/mol): -1740.5932493261
Atomization energy at 298.15 K (kcal/mol): -1750.2593979621
Atomization enthalpy at 298.15 K (kcal/mol): -1759.7423139701
Atomization free energy at 298.15 K (kcal/mol): -1625.4980585821