Molecule SMILES: OCCC1(CO1)C1CN1
Rotational constants A, B, C (GHz): 3.38336, 0.93542, 0.81205
Dipole moment mu (Debye): 2.9645
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1443.9453
Zero-point vibrational energy (Hartree): 0.170117
Internal energy at 0 K (Hartree): -440.224051
Internal energy at 298.15 K (Hartree): -440.214524
Enthalpy at 298.15 K (Hartree): -440.21358
Free energy at 298.15 K (Hartree): -440.259124
Heat capacity at 298.15 K (cal/mol K): 34.59
Atomization energy at 0 K (kcal/mol): -1836.967964073
Atomization energy at 298.15 K (kcal/mol): -1848.764505764
Atomization enthalpy at 298.15 K (kcal/mol): -1860.026409787
Atomization free energy at 298.15 K (kcal/mol): -1702.472077576