Molecule SMILES: Cn1c(ccn1)C(=O)N
Rotational constants A, B, C (GHz): 2.8486, 1.55307, 1.01602
Dipole moment mu (Debye): 2.8576
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1111.2172
Zero-point vibrational energy (Hartree): 0.12606
Internal energy at 0 K (Hartree): -434.125785
Internal energy at 298.15 K (Hartree): -434.117343
Enthalpy at 298.15 K (Hartree): -434.116399
Free energy at 298.15 K (Hartree): -434.159306
Heat capacity at 298.15 K (cal/mol K): 30.707
Atomization energy at 0 K (kcal/mol): -1615.115294668
Atomization energy at 298.15 K (kcal/mol): -1624.037845139
Atomization enthalpy at 298.15 K (kcal/mol): -1632.927765142
Atomization free energy at 298.15 K (kcal/mol): -1506.027247581