Molecule SMILES: NC1C2NC(=N)C12O
Rotational constants A, B, C (GHz): 2.71364, 2.20185, 1.74157
Dipole moment mu (Debye): 2.541
Isotropic polarizability alpha (Bohr^3): 63.27
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 812.5862
Zero-point vibrational energy (Hartree): 0.119673
Internal energy at 0 K (Hartree): -395.928563
Internal energy at 298.15 K (Hartree): -395.921012
Enthalpy at 298.15 K (Hartree): -395.920068
Free energy at 298.15 K (Hartree): -395.960046
Heat capacity at 298.15 K (cal/mol K): 28.718
Atomization energy at 0 K (kcal/mol): -1395.204765618
Atomization energy at 298.15 K (kcal/mol): -1403.797246355
Atomization enthalpy at 298.15 K (kcal/mol): -1412.094797862
Atomization free energy at 298.15 K (kcal/mol): -1293.964973594