Molecule SMILES: CC1OC2(C)CC1C2=O
Rotational constants A, B, C (GHz): 2.3567, 1.64783, 1.40558
Dipole moment mu (Debye): 2.3861
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1044.4078
Zero-point vibrational energy (Hartree): 0.158133
Internal energy at 0 K (Hartree): -423.029977
Internal energy at 298.15 K (Hartree): -423.02149
Enthalpy at 298.15 K (Hartree): -423.020546
Free energy at 298.15 K (Hartree): -423.062644
Heat capacity at 298.15 K (cal/mol K): 32.74
Atomization energy at 0 K (kcal/mol): -1864.131573665
Atomization energy at 298.15 K (kcal/mol): -1875.692799481
Atomization enthalpy at 298.15 K (kcal/mol): -1886.361707499
Atomization free energy at 298.15 K (kcal/mol): -1735.1194883191