Molecule SMILES: C1CC(C1)(C#N)C(=O)N
Rotational constants A, B, C (GHz): 2.07043, 1.74261, 1.11188
Dipole moment mu (Debye): 0.6531
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1103.1925
Zero-point vibrational energy (Hartree): 0.136398
Internal energy at 0 K (Hartree): -418.050001
Internal energy at 298.15 K (Hartree): -418.04112
Enthalpy at 298.15 K (Hartree): -418.040176
Free energy at 298.15 K (Hartree): -418.084133
Heat capacity at 298.15 K (cal/mol K): 32.596
Atomization energy at 0 K (kcal/mol): -1716.164323956
Atomization energy at 298.15 K (kcal/mol): -1725.700578229
Atomization enthalpy at 298.15 K (kcal/mol): -1735.183494237
Atomization free energy at 298.15 K (kcal/mol): -1601.082310901