Molecule SMILES: N=C1COC(=N)CO1
Rotational constants A, B, C (GHz): 4.86669, 1.66359, 1.28015
Dipole moment mu (Debye): 0.0009
Isotropic polarizability alpha (Bohr^3): 61.35
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 894.0696
Zero-point vibrational energy (Hartree): 0.108488
Internal energy at 0 K (Hartree): -415.865893
Internal energy at 298.15 K (Hartree): -415.858722
Enthalpy at 298.15 K (Hartree): -415.857778
Free energy at 298.15 K (Hartree): -415.898429
Heat capacity at 298.15 K (cal/mol K): 25.358
Atomization energy at 0 K (kcal/mol): -1368.1497150831
Atomization energy at 298.15 K (kcal/mol): -1376.092096496
Atomization enthalpy at 298.15 K (kcal/mol): -1383.796651998
Atomization free energy at 298.15 K (kcal/mol): -1274.308254169