Molecule SMILES: CC(C=O)C1CCOC1
Rotational constants A, B, C (GHz): 2.84806, 1.05565, 0.81954
Dipole moment mu (Debye): 3.1478
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1413.2809
Zero-point vibrational energy (Hartree): 0.181843
Internal energy at 0 K (Hartree): -424.241522
Internal energy at 298.15 K (Hartree): -424.231833
Enthalpy at 298.15 K (Hartree): -424.230889
Free energy at 298.15 K (Hartree): -424.27781
Heat capacity at 298.15 K (cal/mol K): 34.186
Atomization energy at 0 K (kcal/mol): -1996.535345156
Atomization energy at 298.15 K (kcal/mol): -2009.119410642
Atomization enthalpy at 298.15 K (kcal/mol): -2020.97431067
Atomization free energy at 298.15 K (kcal/mol): -1856.424508127