Molecule SMILES: CC1(C)N=CNC1C#C
Rotational constants A, B, C (GHz): 2.34694, 1.58875, 1.23362
Dipole moment mu (Debye): 2.1653
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1095.1869
Zero-point vibrational energy (Hartree): 0.158448
Internal energy at 0 K (Hartree): -382.053687
Internal energy at 298.15 K (Hartree): -382.044597
Enthalpy at 298.15 K (Hartree): -382.043653
Free energy at 298.15 K (Hartree): -382.08704
Heat capacity at 298.15 K (cal/mol K): 35.011
Atomization energy at 0 K (kcal/mol): -1854.810554979
Atomization energy at 298.15 K (kcal/mol): -1865.9933928681
Atomization enthalpy at 298.15 K (kcal/mol): -1876.662300886
Atomization free energy at 298.15 K (kcal/mol): -1726.124774313