Molecule SMILES: CN1CC(C)(N)C1C#N
Rotational constants A, B, C (GHz): 1.82877, 1.66723, 1.07928
Dipole moment mu (Debye): 5.0547
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1209.1888
Zero-point vibrational energy (Hartree): 0.169963
Internal energy at 0 K (Hartree): -399.314731
Internal energy at 298.15 K (Hartree): -399.304972
Enthalpy at 298.15 K (Hartree): -399.304028
Free energy at 298.15 K (Hartree): -399.348936
Heat capacity at 298.15 K (cal/mol K): 36.313
Atomization energy at 0 K (kcal/mol): -1869.671223117
Atomization energy at 298.15 K (kcal/mol): -1881.3221827201
Atomization enthalpy at 298.15 K (kcal/mol): -1892.584086743
Atomization free energy at 298.15 K (kcal/mol): -1734.526492314