Molecule SMILES: CC1(O)C2CCC(=O)C12
Rotational constants A, B, C (GHz): 2.58096, 1.39476, 1.21246
Dipole moment mu (Debye): 2.3328
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1109.6735
Zero-point vibrational energy (Hartree): 0.158591
Internal energy at 0 K (Hartree): -423.047268
Internal energy at 298.15 K (Hartree): -423.038667
Enthalpy at 298.15 K (Hartree): -423.037722
Free energy at 298.15 K (Hartree): -423.080202
Heat capacity at 298.15 K (cal/mol K): 33.339
Atomization energy at 0 K (kcal/mol): -1874.981831784
Atomization energy at 298.15 K (kcal/mol): -1886.4715215741
Atomization enthalpy at 298.15 K (kcal/mol): -1897.139802083
Atomization free energy at 298.15 K (kcal/mol): -1746.1372913411