Molecule SMILES: Cc1[nH]c(cn1)CC#N
Rotational constants A, B, C (GHz): 3.62628, 1.03143, 0.83995
Dipole moment mu (Debye): 2.1762
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1331.8735
Zero-point vibrational energy (Hartree): 0.125506
Internal energy at 0 K (Hartree): -396.993936
Internal energy at 298.15 K (Hartree): -396.985351
Enthalpy at 298.15 K (Hartree): -396.984406
Free energy at 298.15 K (Hartree): -397.028404
Heat capacity at 298.15 K (cal/mol K): 30.366
Atomization energy at 0 K (kcal/mol): -1669.0547132901
Atomization energy at 298.15 K (kcal/mol): -1677.888157483
Atomization enthalpy at 298.15 K (kcal/mol): -1686.777449977
Atomization free energy at 298.15 K (kcal/mol): -1560.8169408981