Molecule SMILES: O=CC1CC(CC#N)N1
Rotational constants A, B, C (GHz): 2.86022, 1.10828, 0.94353
Dipole moment mu (Debye): 5.6416
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1253.3953
Zero-point vibrational energy (Hartree): 0.135788
Internal energy at 0 K (Hartree): -418.0072
Internal energy at 298.15 K (Hartree): -417.998469
Enthalpy at 298.15 K (Hartree): -417.997525
Free energy at 298.15 K (Hartree): -418.041597
Heat capacity at 298.15 K (cal/mol K): 31.049
Atomization energy at 0 K (kcal/mol): -1689.3063112471
Atomization energy at 298.15 K (kcal/mol): -1698.93669187
Atomization enthalpy at 298.15 K (kcal/mol): -1708.419607878
Atomization free energy at 298.15 K (kcal/mol): -1574.3905880771