Molecule SMILES: C1NC11C2NC1C21CO1
Rotational constants A, B, C (GHz): 3.53456, 1.44922, 1.18966
Dipole moment mu (Debye): 1.7413
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1039.8132
Zero-point vibrational energy (Hartree): 0.136762
Internal energy at 0 K (Hartree): -417.861234
Internal energy at 298.15 K (Hartree): -417.854067
Enthalpy at 298.15 K (Hartree): -417.853123
Free energy at 298.15 K (Hartree): -417.892642
Heat capacity at 298.15 K (cal/mol K): 28.751
Atomization energy at 0 K (kcal/mol): -1597.711332553
Atomization energy at 298.15 K (kcal/mol): -1608.323137252
Atomization enthalpy at 298.15 K (kcal/mol): -1617.80605326
Atomization free energy at 298.15 K (kcal/mol): -1480.919984982