Molecule SMILES: CCc1[nH]cc(n1)C#N
Rotational constants A, B, C (GHz): 4.68769, 0.91112, 0.81358
Dipole moment mu (Debye): 7.5558
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1395.0453
Zero-point vibrational energy (Hartree): 0.126085
Internal energy at 0 K (Hartree): -396.997111
Internal energy at 298.15 K (Hartree): -396.988728
Enthalpy at 298.15 K (Hartree): -396.987784
Free energy at 298.15 K (Hartree): -397.031454
Heat capacity at 298.15 K (cal/mol K): 30.121
Atomization energy at 0 K (kcal/mol): -1671.0470543651
Atomization energy at 298.15 K (kcal/mol): -1680.007255376
Atomization enthalpy at 298.15 K (kcal/mol): -1688.897175379
Atomization free energy at 298.15 K (kcal/mol): -1562.730843348