Molecule SMILES: CCC12CC(O)(C1)C2=O
Rotational constants A, B, C (GHz): 2.96516, 1.25325, 1.08195
Dipole moment mu (Debye): 1.7163
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1191.2722
Zero-point vibrational energy (Hartree): 0.157531
Internal energy at 0 K (Hartree): -423.002846
Internal energy at 298.15 K (Hartree): -422.993556
Enthalpy at 298.15 K (Hartree): -422.992612
Free energy at 298.15 K (Hartree): -423.037118
Heat capacity at 298.15 K (cal/mol K): 34.143
Atomization energy at 0 K (kcal/mol): -1847.106626986
Atomization energy at 298.15 K (kcal/mol): -1858.1639630751
Atomization enthalpy at 298.15 K (kcal/mol): -1868.8328710931
Atomization free energy at 298.15 K (kcal/mol): -1719.1016935851