Molecule SMILES: N=C1ON=C(O1)C1CN1
Rotational constants A, B, C (GHz): 4.29065, 1.14984, 0.96981
Dipole moment mu (Debye): 1.6165
Isotropic polarizability alpha (Bohr^3): 66.56
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1160.7503
Zero-point vibrational energy (Hartree): 0.101869
Internal energy at 0 K (Hartree): -469.96174
Internal energy at 298.15 K (Hartree): -469.954471
Enthalpy at 298.15 K (Hartree): -469.953527
Free energy at 298.15 K (Hartree): -469.994097
Heat capacity at 298.15 K (cal/mol K): 26.782
Atomization energy at 0 K (kcal/mol): -1375.842347914
Atomization energy at 298.15 K (kcal/mol): -1383.723233445
Atomization enthalpy at 298.15 K (kcal/mol): -1391.427161438
Atomization free energy at 298.15 K (kcal/mol): -1279.138818451