Molecule SMILES: CC1OCC11CC1C=O
Rotational constants A, B, C (GHz): 2.76928, 1.08311, 0.99301
Dipole moment mu (Debye): 2.6682
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1279.142
Zero-point vibrational energy (Hartree): 0.157224
Internal energy at 0 K (Hartree): -423.004983
Internal energy at 298.15 K (Hartree): -422.995975
Enthalpy at 298.15 K (Hartree): -422.995031
Free energy at 298.15 K (Hartree): -423.039136
Heat capacity at 298.15 K (cal/mol K): 32.986
Atomization energy at 0 K (kcal/mol): -1848.4476137191
Atomization energy at 298.15 K (kcal/mol): -1859.6819073461
Atomization enthalpy at 298.15 K (kcal/mol): -1870.350815364
Atomization free energy at 298.15 K (kcal/mol): -1720.3680067471