Molecule SMILES: OC12CC3C(C13)C(=O)C2
Rotational constants A, B, C (GHz): 2.96673, 1.64367, 1.31979
Dipole moment mu (Debye): 2.6112
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 973.6774
Zero-point vibrational energy (Hartree): 0.136487
Internal energy at 0 K (Hartree): -421.825185
Internal energy at 298.15 K (Hartree): -421.817989
Enthalpy at 298.15 K (Hartree): -421.817045
Free energy at 298.15 K (Hartree): -421.856486
Heat capacity at 298.15 K (cal/mol K): 29.345
Atomization energy at 0 K (kcal/mol): -1735.965370451
Atomization energy at 298.15 K (kcal/mol): -1746.559604898
Atomization enthalpy at 298.15 K (kcal/mol): -1756.042520906
Atomization free energy at 298.15 K (kcal/mol): -1619.4670695831