Molecule SMILES: O=C1CC(CCC#N)N1
Rotational constants A, B, C (GHz): 5.85107, 0.64544, 0.62281
Dipole moment mu (Debye): 3.1497
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1711.6904
Zero-point vibrational energy (Hartree): 0.136005
Internal energy at 0 K (Hartree): -418.048325
Internal energy at 298.15 K (Hartree): -418.039438
Enthalpy at 298.15 K (Hartree): -418.038493
Free energy at 298.15 K (Hartree): -418.083076
Heat capacity at 298.15 K (cal/mol K): 31.658
Atomization energy at 0 K (kcal/mol): -1715.112618872
Atomization energy at 298.15 K (kcal/mol): -1724.6451080911
Atomization enthalpy at 298.15 K (kcal/mol): -1734.12739659
Atomization free energy at 298.15 K (kcal/mol): -1600.4190338881