Molecule SMILES: c1c(n[nH]c1NC=O)N
Rotational constants A, B, C (GHz): 3.94312, 1.05949, 0.83605
Dipole moment mu (Debye): 3.5167
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2001
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1287.1607
Zero-point vibrational energy (Hartree): 0.114415
Internal energy at 0 K (Hartree): -450.165571
Internal energy at 298.15 K (Hartree): -450.157036
Enthalpy at 298.15 K (Hartree): -450.156092
Free energy at 298.15 K (Hartree): -450.199143
Heat capacity at 298.15 K (cal/mol K): 30.88
Atomization energy at 0 K (kcal/mol): -1491.477196398
Atomization energy at 298.15 K (kcal/mol): -1499.452208279
Atomization enthalpy at 298.15 K (kcal/mol): -1507.749132277
Atomization free energy at 298.15 K (kcal/mol): -1388.798526237