Molecule SMILES: OCCC(=N)OC1CC1
Rotational constants A, B, C (GHz): 5.31466, 0.65989, 0.618
Dipole moment mu (Debye): 3.3459
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1815.3379
Zero-point vibrational energy (Hartree): 0.169263
Internal energy at 0 K (Hartree): -440.267273
Internal energy at 298.15 K (Hartree): -440.25729
Enthalpy at 298.15 K (Hartree): -440.256346
Free energy at 298.15 K (Hartree): -440.303657
Heat capacity at 298.15 K (cal/mol K): 35.555
Atomization energy at 0 K (kcal/mol): -1864.090158071
Atomization energy at 298.15 K (kcal/mol): -1875.600555658
Atomization enthalpy at 298.15 K (kcal/mol): -1886.862459681
Atomization free energy at 298.15 K (kcal/mol): -1730.416935873