Molecule SMILES: OCCC1OC1C1CN1
Rotational constants A, B, C (GHz): 3.29975, 0.8634, 0.76465
Dipole moment mu (Debye): 1.8171
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1526.0376
Zero-point vibrational energy (Hartree): 0.17068
Internal energy at 0 K (Hartree): -440.226141
Internal energy at 298.15 K (Hartree): -440.216731
Enthalpy at 298.15 K (Hartree): -440.215787
Free energy at 298.15 K (Hartree): -440.261321
Heat capacity at 298.15 K (cal/mol K): 34.037
Atomization energy at 0 K (kcal/mol): -1838.2794578831
Atomization energy at 298.15 K (kcal/mol): -1850.149418127
Atomization enthalpy at 298.15 K (kcal/mol): -1861.41132215
Atomization free energy at 298.15 K (kcal/mol): -1703.850714849