Molecule SMILES: c1c(nc[nH]1)CCC#N
Rotational constants A, B, C (GHz): 6.82077, 0.72877, 0.68166
Dipole moment mu (Debye): 7.2667
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1557.8934
Zero-point vibrational energy (Hartree): 0.126662
Internal energy at 0 K (Hartree): -396.989645
Internal energy at 298.15 K (Hartree): -396.981493
Enthalpy at 298.15 K (Hartree): -396.980549
Free energy at 298.15 K (Hartree): -397.023614
Heat capacity at 298.15 K (cal/mol K): 29.239
Atomization energy at 0 K (kcal/mol): -1666.362072171
Atomization energy at 298.15 K (kcal/mol): -1675.4672277611
Atomization enthalpy at 298.15 K (kcal/mol): -1684.357147764
Atomization free energy at 298.15 K (kcal/mol): -1557.8111727881