Molecule SMILES: CN1C(=N)C2NC2C1=O
Rotational constants A, B, C (GHz): 2.22029, 2.10095, 1.18016
Dipole moment mu (Debye): 1.1932
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1012.7943
Zero-point vibrational energy (Hartree): 0.126292
Internal energy at 0 K (Hartree): -434.088468
Internal energy at 298.15 K (Hartree): -434.08074
Enthalpy at 298.15 K (Hartree): -434.079796
Free energy at 298.15 K (Hartree): -434.120688
Heat capacity at 298.15 K (cal/mol K): 29.073
Atomization energy at 0 K (kcal/mol): -1591.698541315
Atomization energy at 298.15 K (kcal/mol): -1601.069133212
Atomization enthalpy at 298.15 K (kcal/mol): -1609.959053215
Atomization free energy at 298.15 K (kcal/mol): -1481.794105019