Molecule SMILES: COCC1OCCC1=O
Rotational constants A, B, C (GHz): 2.99036, 1.02983, 0.83025
Dipole moment mu (Debye): 1.7891
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1413.5255
Zero-point vibrational energy (Hartree): 0.157845
Internal energy at 0 K (Hartree): -460.168362
Internal energy at 298.15 K (Hartree): -460.159104
Enthalpy at 298.15 K (Hartree): -460.15816
Free energy at 298.15 K (Hartree): -460.203454
Heat capacity at 298.15 K (cal/mol K): 32.678
Atomization energy at 0 K (kcal/mol): -1814.2935538671
Atomization energy at 298.15 K (kcal/mol): -1825.370342735
Atomization enthalpy at 298.15 K (kcal/mol): -1836.039250753
Atomization free energy at 298.15 K (kcal/mol): -1686.547154174