Molecule SMILES: Cc1cn[nH]c1CC#N
Rotational constants A, B, C (GHz): 3.1468, 1.20287, 0.88154
Dipole moment mu (Debye): 3.7724
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1253.4458
Zero-point vibrational energy (Hartree): 0.125525
Internal energy at 0 K (Hartree): -396.971563
Internal energy at 298.15 K (Hartree): -396.962888
Enthalpy at 298.15 K (Hartree): -396.961944
Free energy at 298.15 K (Hartree): -397.006792
Heat capacity at 298.15 K (cal/mol K): 30.256
Atomization energy at 0 K (kcal/mol): -1655.015454433
Atomization energy at 298.15 K (kcal/mol): -1663.7924228161
Atomization enthalpy at 298.15 K (kcal/mol): -1672.682342819
Atomization free energy at 298.15 K (kcal/mol): -1547.2552163901