Molecule SMILES: c1c(n(c(n1)N)C=O)N
Rotational constants A, B, C (GHz): 2.40928, 1.81153, 1.04132
Dipole moment mu (Debye): 2.4092
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.1653
Electronic spatial extent r2 (Bohr^2): 1070.4505
Zero-point vibrational energy (Hartree): 0.11449
Internal energy at 0 K (Hartree): -450.180802
Internal energy at 298.15 K (Hartree): -450.172536
Enthalpy at 298.15 K (Hartree): -450.171591
Free energy at 298.15 K (Hartree): -450.213478
Heat capacity at 298.15 K (cal/mol K): 30.785
Atomization energy at 0 K (kcal/mol): -1501.034785977
Atomization energy at 298.15 K (kcal/mol): -1509.178597779
Atomization enthalpy at 298.15 K (kcal/mol): -1517.474894268
Atomization free energy at 298.15 K (kcal/mol): -1397.793867752