Molecule SMILES: CC1(C)N=CNC1C#N
Rotational constants A, B, C (GHz): 2.34785, 1.60908, 1.2447
Dipole moment mu (Debye): 2.8465
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1067.3532
Zero-point vibrational energy (Hartree): 0.148006
Internal energy at 0 K (Hartree): -398.160506
Internal energy at 298.15 K (Hartree): -398.151731
Enthalpy at 298.15 K (Hartree): -398.150787
Free energy at 298.15 K (Hartree): -398.193724
Heat capacity at 298.15 K (cal/mol K): 33.066
Atomization energy at 0 K (kcal/mol): -1773.236267506
Atomization energy at 298.15 K (kcal/mol): -1783.727590477
Atomization enthalpy at 298.15 K (kcal/mol): -1793.80350249
Atomization free energy at 298.15 K (kcal/mol): -1650.843147092