Molecule SMILES: O=C1CNCCC1C#N
Rotational constants A, B, C (GHz): 2.02375, 1.66914, 1.23643
Dipole moment mu (Debye): 3.8548
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 1066.569
Zero-point vibrational energy (Hartree): 0.138042
Internal energy at 0 K (Hartree): -418.03755
Internal energy at 298.15 K (Hartree): -418.029437
Enthalpy at 298.15 K (Hartree): -418.028493
Free energy at 298.15 K (Hartree): -418.07058
Heat capacity at 298.15 K (cal/mol K): 30.17
Atomization energy at 0 K (kcal/mol): -1708.3512093971
Atomization energy at 298.15 K (kcal/mol): -1718.369390582
Atomization enthalpy at 298.15 K (kcal/mol): -1727.85230659
Atomization free energy at 298.15 K (kcal/mol): -1592.577681424