Molecule SMILES: CC1NC1C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.29963, 1.45451, 1.12877
Dipole moment mu (Debye): 2.8619
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1162.7634
Zero-point vibrational energy (Hartree): 0.158599
Internal energy at 0 K (Hartree): -381.983611
Internal energy at 298.15 K (Hartree): -381.974485
Enthalpy at 298.15 K (Hartree): -381.973541
Free energy at 298.15 K (Hartree): -382.017368
Heat capacity at 298.15 K (cal/mol K): 34.618
Atomization energy at 0 K (kcal/mol): -1810.837234295
Atomization energy at 298.15 K (kcal/mol): -1821.9974818601
Atomization enthalpy at 298.15 K (kcal/mol): -1832.666389878
Atomization free energy at 298.15 K (kcal/mol): -1682.404967265