Molecule SMILES: CN=C1NC(=N)N=CO1
Rotational constants A, B, C (GHz): 4.04303, 1.20701, 0.93487
Dipole moment mu (Debye): 2.7203
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 1198.1508
Zero-point vibrational energy (Hartree): 0.114174
Internal energy at 0 K (Hartree): -450.163376
Internal energy at 298.15 K (Hartree): -450.155184
Enthalpy at 298.15 K (Hartree): -450.15424
Free energy at 298.15 K (Hartree): -450.197198
Heat capacity at 298.15 K (cal/mol K): 28.997
Atomization energy at 0 K (kcal/mol): -1490.099814143
Atomization energy at 298.15 K (kcal/mol): -1498.290061611
Atomization enthalpy at 298.15 K (kcal/mol): -1506.586985609
Atomization free energy at 298.15 K (kcal/mol): -1387.578021232