Molecule SMILES: CC1C2NC2(C#C)C1C
Rotational constants A, B, C (GHz): 3.09958, 1.24421, 1.05239
Dipole moment mu (Debye): 1.1966
Isotropic polarizability alpha (Bohr^3): 87.6
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1218.7152
Zero-point vibrational energy (Hartree): 0.169474
Internal energy at 0 K (Hartree): -365.944375
Internal energy at 298.15 K (Hartree): -365.935102
Enthalpy at 298.15 K (Hartree): -365.934158
Free energy at 298.15 K (Hartree): -365.97784
Heat capacity at 298.15 K (cal/mol K): 35.72
Atomization energy at 0 K (kcal/mol): -1934.820462515
Atomization energy at 298.15 K (kcal/mol): -1946.77764651
Atomization enthalpy at 298.15 K (kcal/mol): -1958.039550533
Atomization free energy at 298.15 K (kcal/mol): -1799.82758889