Molecule SMILES: O=C1C=CC2NC12C#N
Rotational constants A, B, C (GHz): 2.72493, 1.71907, 1.21712
Dipole moment mu (Debye): 5.4677
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0852
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 967.9954
Zero-point vibrational energy (Hartree): 0.090336
Internal energy at 0 K (Hartree): -415.610094
Internal energy at 298.15 K (Hartree): -415.603013
Enthalpy at 298.15 K (Hartree): -415.602068
Free energy at 298.15 K (Hartree): -415.641743
Heat capacity at 298.15 K (cal/mol K): 26.562
Atomization energy at 0 K (kcal/mol): -1440.803962121
Atomization energy at 298.15 K (kcal/mol): -1447.915521618
Atomization enthalpy at 298.15 K (kcal/mol): -1455.025826097
Atomization free energy at 298.15 K (kcal/mol): -1350.9057677631