Molecule SMILES: CC1COC(C1)C(C)=O
Rotational constants A, B, C (GHz): 3.03422, 1.08938, 1.01545
Dipole moment mu (Debye): 2.9377
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1314.3525
Zero-point vibrational energy (Hartree): 0.18124
Internal energy at 0 K (Hartree): -424.257382
Internal energy at 298.15 K (Hartree): -424.247637
Enthalpy at 298.15 K (Hartree): -424.246693
Free energy at 298.15 K (Hartree): -424.292866
Heat capacity at 298.15 K (cal/mol K): 35.066
Atomization energy at 0 K (kcal/mol): -2006.4876378961
Atomization energy at 298.15 K (kcal/mol): -2019.036562878
Atomization enthalpy at 298.15 K (kcal/mol): -2030.891462906
Atomization free energy at 298.15 K (kcal/mol): -1865.872283631