Molecule SMILES: N=C1C2OC2CN1C=O
Rotational constants A, B, C (GHz): 3.31087, 1.47443, 1.11483
Dipole moment mu (Debye): 4.9418
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1037.0523
Zero-point vibrational energy (Hartree): 0.114083
Internal energy at 0 K (Hartree): -453.959278
Internal energy at 298.15 K (Hartree): -453.951984
Enthalpy at 298.15 K (Hartree): -453.95104
Free energy at 298.15 K (Hartree): -453.991286
Heat capacity at 298.15 K (cal/mol K): 27.248
Atomization energy at 0 K (kcal/mol): -1522.9015921
Atomization energy at 298.15 K (kcal/mol): -1531.655970159
Atomization enthalpy at 298.15 K (kcal/mol): -1539.952894157
Atomization free energy at 298.15 K (kcal/mol): -1419.601688029