Molecule SMILES: c1c[nH]c(c1N)C(=O)N
Rotational constants A, B, C (GHz): 2.71116, 1.56475, 0.99953
Dipole moment mu (Debye): 3.3314
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.1869
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 1122.2692
Zero-point vibrational energy (Hartree): 0.127029
Internal energy at 0 K (Hartree): -434.141591
Internal energy at 298.15 K (Hartree): -434.13341
Enthalpy at 298.15 K (Hartree): -434.132466
Free energy at 298.15 K (Hartree): -434.174001
Heat capacity at 298.15 K (cal/mol K): 31.936
Atomization energy at 0 K (kcal/mol): -1625.033701922
Atomization energy at 298.15 K (kcal/mol): -1634.1200322421
Atomization enthalpy at 298.15 K (kcal/mol): -1643.009952245
Atomization free energy at 298.15 K (kcal/mol): -1515.248492336