Molecule SMILES: CCC1COC1C(C)=O
Rotational constants A, B, C (GHz): 2.20702, 1.25379, 0.97816
Dipole moment mu (Debye): 3.6024
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1327.4937
Zero-point vibrational energy (Hartree): 0.180205
Internal energy at 0 K (Hartree): -424.227706
Internal energy at 298.15 K (Hartree): -424.217565
Enthalpy at 298.15 K (Hartree): -424.216621
Free energy at 298.15 K (Hartree): -424.263774
Heat capacity at 298.15 K (cal/mol K): 35.749
Atomization energy at 0 K (kcal/mol): -1987.8656808121
Atomization energy at 298.15 K (kcal/mol): -2000.16611223
Atomization enthalpy at 298.15 K (kcal/mol): -2012.021012258
Atomization free energy at 298.15 K (kcal/mol): -1847.616791803