Molecule SMILES: CC1N=CNC1(C)C#C
Rotational constants A, B, C (GHz): 2.28407, 1.53612, 1.3071
Dipole moment mu (Debye): 2.3066
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1091.5855
Zero-point vibrational energy (Hartree): 0.158639
Internal energy at 0 K (Hartree): -382.051498
Internal energy at 298.15 K (Hartree): -382.042439
Enthalpy at 298.15 K (Hartree): -382.041495
Free energy at 298.15 K (Hartree): -382.084795
Heat capacity at 298.15 K (cal/mol K): 34.987
Atomization energy at 0 K (kcal/mol): -1853.436937778
Atomization energy at 298.15 K (kcal/mol): -1864.639228446
Atomization enthalpy at 298.15 K (kcal/mol): -1875.308136464
Atomization free energy at 298.15 K (kcal/mol): -1724.716016608