Molecule SMILES: c1c(c[nH]c1C(=O)N)N
Rotational constants A, B, C (GHz): 4.289, 1.02734, 0.83845
Dipole moment mu (Debye): 4.0023
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.1907
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1310.5399
Zero-point vibrational energy (Hartree): 0.126534
Internal energy at 0 K (Hartree): -434.132195
Internal energy at 298.15 K (Hartree): -434.123708
Enthalpy at 298.15 K (Hartree): -434.122764
Free energy at 298.15 K (Hartree): -434.165208
Heat capacity at 298.15 K (cal/mol K): 32.292
Atomization energy at 0 K (kcal/mol): -1619.1376273581
Atomization energy at 298.15 K (kcal/mol): -1628.031939924
Atomization enthalpy at 298.15 K (kcal/mol): -1636.921859927
Atomization free energy at 298.15 K (kcal/mol): -1509.730805699