Molecule SMILES: C1CC1(C#N)NC(=O)N
Rotational constants A, B, C (GHz): 2.56427, 1.21002, 1.03409
Dipole moment mu (Debye): 4.6663
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1199.5883
Zero-point vibrational energy (Hartree): 0.124073
Internal energy at 0 K (Hartree): -434.102647
Internal energy at 298.15 K (Hartree): -434.0935
Enthalpy at 298.15 K (Hartree): -434.092556
Free energy at 298.15 K (Hartree): -434.137236
Heat capacity at 298.15 K (cal/mol K): 33.246
Atomization energy at 0 K (kcal/mol): -1600.595991426
Atomization energy at 298.15 K (kcal/mol): -1609.076148052
Atomization enthalpy at 298.15 K (kcal/mol): -1617.966068055
Atomization free energy at 298.15 K (kcal/mol): -1492.178123951