Molecule SMILES: CNc1[nH]c(=O)ccn1
Rotational constants A, B, C (GHz): 3.81328, 1.18031, 0.90699
Dipole moment mu (Debye): 4.6238
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1235.0611
Zero-point vibrational energy (Hartree): 0.126624
Internal energy at 0 K (Hartree): -434.145569
Internal energy at 298.15 K (Hartree): -434.137289
Enthalpy at 298.15 K (Hartree): -434.136345
Free energy at 298.15 K (Hartree): -434.17871
Heat capacity at 298.15 K (cal/mol K): 30.192
Atomization energy at 0 K (kcal/mol): -1627.5299327241
Atomization energy at 298.15 K (kcal/mol): -1636.5541396531
Atomization enthalpy at 298.15 K (kcal/mol): -1645.444059656
Atomization free energy at 298.15 K (kcal/mol): -1518.203432217