Molecule SMILES: N=C1OCCCC2OC12
Rotational constants A, B, C (GHz): 2.44046, 1.7595, 1.17997
Dipole moment mu (Debye): 3.6164
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1057.8392
Zero-point vibrational energy (Hartree): 0.149657
Internal energy at 0 K (Hartree): -439.076733
Internal energy at 298.15 K (Hartree): -439.069065
Enthalpy at 298.15 K (Hartree): -439.068121
Free energy at 298.15 K (Hartree): -439.109175
Heat capacity at 298.15 K (cal/mol K): 29.523
Atomization energy at 0 K (kcal/mol): -1744.867213125
Atomization energy at 298.15 K (kcal/mol): -1756.0531885591
Atomization enthalpy at 298.15 K (kcal/mol): -1766.129100572
Atomization free energy at 298.15 K (kcal/mol): -1622.091312221