Molecule SMILES: CC1NC(C#N)C(C)=C1
Rotational constants A, B, C (GHz): 2.41833, 1.32298, 0.97268
Dipole moment mu (Debye): 4.6145
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1265.8285
Zero-point vibrational energy (Hartree): 0.159113
Internal energy at 0 K (Hartree): -382.094581
Internal energy at 298.15 K (Hartree): -382.085342
Enthalpy at 298.15 K (Hartree): -382.084398
Free energy at 298.15 K (Hartree): -382.128734
Heat capacity at 298.15 K (cal/mol K): 34.076
Atomization energy at 0 K (kcal/mol): -1880.471908025
Atomization energy at 298.15 K (kcal/mol): -1891.5612470731
Atomization enthalpy at 298.15 K (kcal/mol): -1902.230155091
Atomization free energy at 298.15 K (kcal/mol): -1752.288134559