Molecule SMILES: CC12CC1C(=O)CC2=O
Rotational constants A, B, C (GHz): 2.58331, 1.57568, 1.16271
Dipole moment mu (Debye): 2.8033
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1069.2994
Zero-point vibrational energy (Hartree): 0.135188
Internal energy at 0 K (Hartree): -421.873744
Internal energy at 298.15 K (Hartree): -421.865624
Enthalpy at 298.15 K (Hartree): -421.86468
Free energy at 298.15 K (Hartree): -421.906379
Heat capacity at 298.15 K (cal/mol K): 30.96
Atomization energy at 0 K (kcal/mol): -1766.4365799821
Atomization energy at 298.15 K (kcal/mol): -1776.4509961131
Atomization enthalpy at 298.15 K (kcal/mol): -1785.9339121211
Atomization free energy at 298.15 K (kcal/mol): -1650.7753761201