Molecule SMILES: c1c(n[nH]c1N)C(=O)N
Rotational constants A, B, C (GHz): 4.51972, 1.04497, 0.85015
Dipole moment mu (Debye): 4.7068
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1274.6591
Zero-point vibrational energy (Hartree): 0.114614
Internal energy at 0 K (Hartree): -450.183136
Internal energy at 298.15 K (Hartree): -450.174399
Enthalpy at 298.15 K (Hartree): -450.173454
Free energy at 298.15 K (Hartree): -450.216899
Heat capacity at 298.15 K (cal/mol K): 31.567
Atomization energy at 0 K (kcal/mol): -1502.499391983
Atomization energy at 298.15 K (kcal/mol): -1510.347647046
Atomization enthalpy at 298.15 K (kcal/mol): -1518.643943535
Atomization free energy at 298.15 K (kcal/mol): -1399.940576041