Molecule SMILES: c1c([nH]nn1)CCC#N
Rotational constants A, B, C (GHz): 6.93143, 0.71349, 0.68064
Dipole moment mu (Debye): 1.118
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1545.691
Zero-point vibrational energy (Hartree): 0.114537
Internal energy at 0 K (Hartree): -413.00373
Internal energy at 298.15 K (Hartree): -412.995653
Enthalpy at 298.15 K (Hartree): -412.994709
Free energy at 298.15 K (Hartree): -413.038141
Heat capacity at 298.15 K (cal/mol K): 28.118
Atomization energy at 0 K (kcal/mol): -1526.5963650921
Atomization energy at 298.15 K (kcal/mol): -1534.8594036041
Atomization enthalpy at 298.15 K (kcal/mol): -1543.156327602
Atomization free energy at 298.15 K (kcal/mol): -1424.700198654