Molecule SMILES: c1cn(nn1)CC#N
Rotational constants A, B, C (GHz): 6.29057, 1.35313, 1.20312
Dipole moment mu (Debye): 2.9891
Isotropic polarizability alpha (Bohr^3): 60.2
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 930.5029
Zero-point vibrational energy (Hartree): 0.085655
Internal energy at 0 K (Hartree): -373.70206
Internal energy at 298.15 K (Hartree): -373.695456
Enthalpy at 298.15 K (Hartree): -373.694512
Free energy at 298.15 K (Hartree): -373.734047
Heat capacity at 298.15 K (cal/mol K): 22.872
Atomization energy at 0 K (kcal/mol): -1241.486395924
Atomization energy at 298.15 K (kcal/mol): -1248.007469452
Atomization enthalpy at 298.15 K (kcal/mol): -1254.526032944
Atomization free energy at 298.15 K (kcal/mol): -1160.567227847