Molecule SMILES: CC1C2NC2C1(C)C#C
Rotational constants A, B, C (GHz): 2.4154, 1.41844, 1.28827
Dipole moment mu (Debye): 1.4009
Isotropic polarizability alpha (Bohr^3): 84.97
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1122.6103
Zero-point vibrational energy (Hartree): 0.169308
Internal energy at 0 K (Hartree): -365.93759
Internal energy at 298.15 K (Hartree): -365.928419
Enthalpy at 298.15 K (Hartree): -365.927475
Free energy at 298.15 K (Hartree): -365.970732
Heat capacity at 298.15 K (cal/mol K): 35.805
Atomization energy at 0 K (kcal/mol): -1930.56281395
Atomization energy at 298.15 K (kcal/mol): -1942.5840038631
Atomization enthalpy at 298.15 K (kcal/mol): -1953.845907886
Atomization free energy at 298.15 K (kcal/mol): -1795.367254918