Molecule SMILES: c1c(nnn1C=O)C#N
Rotational constants A, B, C (GHz): 7.52542, 0.9098, 0.81167
Dipole moment mu (Debye): 5.0014
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.3011
LUMO energy (Hartree): -0.1004
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1257.4512
Zero-point vibrational energy (Hartree): 0.066301
Internal energy at 0 K (Hartree): -447.739546
Internal energy at 298.15 K (Hartree): -447.732386
Enthalpy at 298.15 K (Hartree): -447.731442
Free energy at 298.15 K (Hartree): -447.771725
Heat capacity at 298.15 K (cal/mol K): 24.884
Atomization energy at 0 K (kcal/mol): -1224.827914501
Atomization energy at 298.15 K (kcal/mol): -1230.111540281
Atomization enthalpy at 298.15 K (kcal/mol): -1236.036480259
Atomization free energy at 298.15 K (kcal/mol): -1148.017047847