Molecule SMILES: C1CC1C(=O)NCC#N
Rotational constants A, B, C (GHz): 4.72515, 0.74425, 0.71812
Dipole moment mu (Debye): 4.1541
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1578.6275
Zero-point vibrational energy (Hartree): 0.136047
Internal energy at 0 K (Hartree): -418.040166
Internal energy at 298.15 K (Hartree): -418.031049
Enthalpy at 298.15 K (Hartree): -418.030105
Free energy at 298.15 K (Hartree): -418.075479
Heat capacity at 298.15 K (cal/mol K): 32.216
Atomization energy at 0 K (kcal/mol): -1709.992772941
Atomization energy at 298.15 K (kcal/mol): -1719.38093509
Atomization enthalpy at 298.15 K (kcal/mol): -1728.863851098
Atomization free energy at 298.15 K (kcal/mol): -1595.651848015