Molecule SMILES: Cn1c(ncn1)CC#N
Rotational constants A, B, C (GHz): 3.21587, 1.30268, 1.02439
Dipole moment mu (Debye): 2.8258
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1123.3796
Zero-point vibrational energy (Hartree): 0.114344
Internal energy at 0 K (Hartree): -413.029323
Internal energy at 298.15 K (Hartree): -413.021024
Enthalpy at 298.15 K (Hartree): -413.02008
Free energy at 298.15 K (Hartree): -413.063666
Heat capacity at 298.15 K (cal/mol K): 28.472
Atomization energy at 0 K (kcal/mol): -1542.656202929
Atomization energy at 298.15 K (kcal/mol): -1550.779934443
Atomization enthalpy at 298.15 K (kcal/mol): -1559.076858441
Atomization free energy at 298.15 K (kcal/mol): -1440.717365879