Molecule SMILES: c1c(n[nH]n1)CCC#N
Rotational constants A, B, C (GHz): 7.14574, 0.72423, 0.67794
Dipole moment mu (Debye): 3.8305
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2782
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1541.3057
Zero-point vibrational energy (Hartree): 0.115227
Internal energy at 0 K (Hartree): -413.012242
Internal energy at 298.15 K (Hartree): -413.004191
Enthalpy at 298.15 K (Hartree): -413.003246
Free energy at 298.15 K (Hartree): -413.047301
Heat capacity at 298.15 K (cal/mol K): 27.86
Atomization energy at 0 K (kcal/mol): -1531.9377217
Atomization energy at 298.15 K (kcal/mol): -1540.217075446
Atomization enthalpy at 298.15 K (kcal/mol): -1548.513371935
Atomization free energy at 298.15 K (kcal/mol): -1430.448181094