Molecule SMILES: CC1NC(C)(C=C1)C#N
Rotational constants A, B, C (GHz): 2.86883, 1.18346, 1.12746
Dipole moment mu (Debye): 3.4102
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1207.3291
Zero-point vibrational energy (Hartree): 0.159054
Internal energy at 0 K (Hartree): -382.092397
Internal energy at 298.15 K (Hartree): -382.083328
Enthalpy at 298.15 K (Hartree): -382.082384
Free energy at 298.15 K (Hartree): -382.125977
Heat capacity at 298.15 K (cal/mol K): 34.28
Atomization energy at 0 K (kcal/mol): -1879.101428369
Atomization energy at 298.15 K (kcal/mol): -1890.2974439471
Atomization enthalpy at 298.15 K (kcal/mol): -1900.966351965
Atomization free energy at 298.15 K (kcal/mol): -1750.558092246