Molecule SMILES: OCC1OC1CCC=O
Rotational constants A, B, C (GHz): 4.60107, 0.59073, 0.56476
Dipole moment mu (Debye): 1.3579
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1917.2239
Zero-point vibrational energy (Hartree): 0.156413
Internal energy at 0 K (Hartree): -460.142048
Internal energy at 298.15 K (Hartree): -460.131977
Enthalpy at 298.15 K (Hartree): -460.131033
Free energy at 298.15 K (Hartree): -460.179141
Heat capacity at 298.15 K (cal/mol K): 34.549
Atomization energy at 0 K (kcal/mol): -1797.7812820411
Atomization energy at 298.15 K (kcal/mol): -1808.347906092
Atomization enthalpy at 298.15 K (kcal/mol): -1819.01681411
Atomization free energy at 298.15 K (kcal/mol): -1671.290527857