Molecule SMILES: c1c([nH]cn1)CCC#N
Rotational constants A, B, C (GHz): 6.73492, 0.71558, 0.67939
Dipole moment mu (Debye): 3.1069
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1567.8308
Zero-point vibrational energy (Hartree): 0.12666
Internal energy at 0 K (Hartree): -396.985533
Internal energy at 298.15 K (Hartree): -396.977348
Enthalpy at 298.15 K (Hartree): -396.976404
Free energy at 298.15 K (Hartree): -397.019591
Heat capacity at 298.15 K (cal/mol K): 29.181
Atomization energy at 0 K (kcal/mol): -1663.781755163
Atomization energy at 298.15 K (kcal/mol): -1672.8662029561
Atomization enthalpy at 298.15 K (kcal/mol): -1681.756122959
Atomization free energy at 298.15 K (kcal/mol): -1555.286704081