Molecule SMILES: N=C1OCCN1C=O
Rotational constants A, B, C (GHz): 3.72151, 1.94373, 1.31356
Dipole moment mu (Debye): 5.956
Isotropic polarizability alpha (Bohr^3): 60.94
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 874.1128
Zero-point vibrational energy (Hartree): 0.108574
Internal energy at 0 K (Hartree): -415.893585
Internal energy at 298.15 K (Hartree): -415.886491
Enthalpy at 298.15 K (Hartree): -415.885547
Free energy at 298.15 K (Hartree): -415.925434
Heat capacity at 298.15 K (cal/mol K): 25.067
Atomization energy at 0 K (kcal/mol): -1385.526694311
Atomization energy at 298.15 K (kcal/mol): -1393.517393917
Atomization enthalpy at 298.15 K (kcal/mol): -1401.221949419
Atomization free energy at 298.15 K (kcal/mol): -1291.254134714