Molecule SMILES: CCC1OC1COC=O
Rotational constants A, B, C (GHz): 3.903, 0.71922, 0.6895
Dipole moment mu (Debye): 5.3179
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1683.416
Zero-point vibrational energy (Hartree): 0.15683
Internal energy at 0 K (Hartree): -460.164124
Internal energy at 298.15 K (Hartree): -460.15426
Enthalpy at 298.15 K (Hartree): -460.153316
Free energy at 298.15 K (Hartree): -460.20048
Heat capacity at 298.15 K (cal/mol K): 34.045
Atomization energy at 0 K (kcal/mol): -1811.6341707251
Atomization energy at 298.15 K (kcal/mol): -1822.3306891391
Atomization enthalpy at 298.15 K (kcal/mol): -1832.9995971571
Atomization free energy at 298.15 K (kcal/mol): -1684.6809424081