Molecule SMILES: N=C1ON=C2CCN12
Rotational constants A, B, C (GHz): 4.16439, 2.22959, 1.48992
Dipole moment mu (Debye): 4.3296
Isotropic polarizability alpha (Bohr^3): 61.63
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 785.9744
Zero-point vibrational energy (Hartree): 0.097226
Internal energy at 0 K (Hartree): -394.733078
Internal energy at 298.15 K (Hartree): -394.726842
Enthalpy at 298.15 K (Hartree): -394.725898
Free energy at 298.15 K (Hartree): -394.763659
Heat capacity at 298.15 K (cal/mol K): 23.26
Atomization energy at 0 K (kcal/mol): -1272.878788667
Atomization energy at 298.15 K (kcal/mol): -1280.519338251
Atomization enthalpy at 298.15 K (kcal/mol): -1287.630897748
Atomization free energy at 298.15 K (kcal/mol): -1184.443945297