Molecule SMILES: OCC(OC=N)C1CN1
Rotational constants A, B, C (GHz): 1.95219, 1.33568, 0.94553
Dipole moment mu (Debye): 4.2386
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1296.5251
Zero-point vibrational energy (Hartree): 0.158516
Internal energy at 0 K (Hartree): -456.299557
Internal energy at 298.15 K (Hartree): -456.289836
Enthalpy at 298.15 K (Hartree): -456.288891
Free energy at 298.15 K (Hartree): -456.336102
Heat capacity at 298.15 K (cal/mol K): 34.083
Atomization energy at 0 K (kcal/mol): -1735.744487283
Atomization energy at 298.15 K (kcal/mol): -1746.530111975
Atomization enthalpy at 298.15 K (kcal/mol): -1757.198392484
Atomization free energy at 298.15 K (kcal/mol): -1608.549668001