Molecule SMILES: C(#N)c1nc(on1)N
Rotational constants A, B, C (GHz): 7.45347, 1.38522, 1.16861
Dipole moment mu (Debye): 6.502
Isotropic polarizability alpha (Bohr^3): 55.73
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 908.3227
Zero-point vibrational energy (Hartree): 0.06181
Internal energy at 0 K (Hartree): -409.652611
Internal energy at 298.15 K (Hartree): -409.646114
Enthalpy at 298.15 K (Hartree): -409.64517
Free energy at 298.15 K (Hartree): -409.683248
Heat capacity at 298.15 K (cal/mol K): 23.307
Atomization energy at 0 K (kcal/mol): -1074.123470534
Atomization energy at 298.15 K (kcal/mol): -1078.933954528
Atomization enthalpy at 298.15 K (kcal/mol): -1084.26652601
Atomization free energy at 298.15 K (kcal/mol): -1005.472103407