Molecule SMILES: CC1OC11CC(C1)C=O
Rotational constants A, B, C (GHz): 4.76292, 0.80974, 0.76727
Dipole moment mu (Debye): 2.4215
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1502.4779
Zero-point vibrational energy (Hartree): 0.156817
Internal energy at 0 K (Hartree): -423.011733
Internal energy at 298.15 K (Hartree): -423.002668
Enthalpy at 298.15 K (Hartree): -423.001724
Free energy at 298.15 K (Hartree): -423.046172
Heat capacity at 298.15 K (cal/mol K): 33.231
Atomization energy at 0 K (kcal/mol): -1852.6832994691
Atomization energy at 298.15 K (kcal/mol): -1863.8818250831
Atomization enthalpy at 298.15 K (kcal/mol): -1874.550733101
Atomization free energy at 298.15 K (kcal/mol): -1724.783160071