Molecule SMILES: OC12CC3C1C(C=O)C23
Rotational constants A, B, C (GHz): 3.49508, 1.30742, 1.08213
Dipole moment mu (Debye): 4.0881
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1104.9137
Zero-point vibrational energy (Hartree): 0.135039
Internal energy at 0 K (Hartree): -421.756086
Internal energy at 298.15 K (Hartree): -421.748428
Enthalpy at 298.15 K (Hartree): -421.747484
Free energy at 298.15 K (Hartree): -421.788311
Heat capacity at 298.15 K (cal/mol K): 29.746
Atomization energy at 0 K (kcal/mol): -1692.6051260601
Atomization energy at 298.15 K (kcal/mol): -1702.909451349
Atomization enthalpy at 298.15 K (kcal/mol): -1712.392367357
Atomization free energy at 298.15 K (kcal/mol): -1576.6866435081