Molecule SMILES: CC1NC(C)(C#N)C1C
Rotational constants A, B, C (GHz): 2.40952, 1.30808, 1.11445
Dipole moment mu (Debye): 4.6703
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1225.4827
Zero-point vibrational energy (Hartree): 0.181468
Internal energy at 0 K (Hartree): -383.276656
Internal energy at 298.15 K (Hartree): -383.266776
Enthalpy at 298.15 K (Hartree): -383.265832
Free energy at 298.15 K (Hartree): -383.310882
Heat capacity at 298.15 K (cal/mol K): 37.09
Atomization energy at 0 K (kcal/mol): -1994.382989286
Atomization energy at 298.15 K (kcal/mol): -2006.8472005531
Atomization enthalpy at 298.15 K (kcal/mol): -2018.702100581
Atomization free energy at 298.15 K (kcal/mol): -1852.874062205