Molecule SMILES: CC1C2C3C1OCC23O
Rotational constants A, B, C (GHz): 2.93098, 1.59112, 1.23284
Dipole moment mu (Debye): 1.0559
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1053.4275
Zero-point vibrational energy (Hartree): 0.159755
Internal energy at 0 K (Hartree): -422.991518
Internal energy at 298.15 K (Hartree): -422.983791
Enthalpy at 298.15 K (Hartree): -422.982846
Free energy at 298.15 K (Hartree): -423.02317
Heat capacity at 298.15 K (cal/mol K): 31.291
Atomization energy at 0 K (kcal/mol): -1839.9982050341
Atomization energy at 298.15 K (kcal/mol): -1852.0363376901
Atomization enthalpy at 298.15 K (kcal/mol): -1862.704618199
Atomization free energy at 298.15 K (kcal/mol): -1710.3491980531