Molecule SMILES: O=C1NCCCC1C#N
Rotational constants A, B, C (GHz): 2.68335, 1.42115, 0.98534
Dipole moment mu (Debye): 7.074
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1165.099
Zero-point vibrational energy (Hartree): 0.138762
Internal energy at 0 K (Hartree): -418.069782
Internal energy at 298.15 K (Hartree): -418.06171
Enthalpy at 298.15 K (Hartree): -418.060766
Free energy at 298.15 K (Hartree): -418.102833
Heat capacity at 298.15 K (cal/mol K): 30.035
Atomization energy at 0 K (kcal/mol): -1728.577079485
Atomization energy at 298.15 K (kcal/mol): -1738.6209885391
Atomization enthalpy at 298.15 K (kcal/mol): -1748.103904547
Atomization free energy at 298.15 K (kcal/mol): -1612.816729201