Molecule SMILES: CC1NC(C)C1(N)C#N
Rotational constants A, B, C (GHz): 1.84061, 1.59461, 1.15989
Dipole moment mu (Debye): 2.2875
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1185.5174
Zero-point vibrational energy (Hartree): 0.17058
Internal energy at 0 K (Hartree): -399.322908
Internal energy at 298.15 K (Hartree): -399.313071
Enthalpy at 298.15 K (Hartree): -399.312126
Free energy at 298.15 K (Hartree): -399.357147
Heat capacity at 298.15 K (cal/mol K): 36.651
Atomization energy at 0 K (kcal/mol): -1874.80236421
Atomization energy at 298.15 K (kcal/mol): -1886.404378111
Atomization enthalpy at 298.15 K (kcal/mol): -1897.665654625
Atomization free energy at 298.15 K (kcal/mol): -1739.678968713