Molecule SMILES: CCCC1C(C#N)N1C
Rotational constants A, B, C (GHz): 2.24908, 1.06499, 0.87723
Dipole moment mu (Debye): 3.0606
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1449.2869
Zero-point vibrational energy (Hartree): 0.181327
Internal energy at 0 K (Hartree): -383.260017
Internal energy at 298.15 K (Hartree): -383.249788
Enthalpy at 298.15 K (Hartree): -383.248844
Free energy at 298.15 K (Hartree): -383.295802
Heat capacity at 298.15 K (cal/mol K): 36.493
Atomization energy at 0 K (kcal/mol): -1983.9418670351
Atomization energy at 298.15 K (kcal/mol): -1996.1870776611
Atomization enthalpy at 298.15 K (kcal/mol): -2008.041977689
Atomization free energy at 298.15 K (kcal/mol): -1843.4112264851