Molecule SMILES: CC12NC1CC=C2C#C
Rotational constants A, B, C (GHz): 2.70638, 1.5242, 1.11147
Dipole moment mu (Debye): 1.7757
Isotropic polarizability alpha (Bohr^3): 86.99
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1119.3417
Zero-point vibrational energy (Hartree): 0.147152
Internal energy at 0 K (Hartree): -364.773534
Internal energy at 298.15 K (Hartree): -364.765182
Enthalpy at 298.15 K (Hartree): -364.764238
Free energy at 298.15 K (Hartree): -364.806025
Heat capacity at 298.15 K (cal/mol K): 32.754
Atomization energy at 0 K (kcal/mol): -1827.95881736
Atomization energy at 298.15 K (kcal/mol): -1838.716831656
Atomization enthalpy at 298.15 K (kcal/mol): -1848.792743669
Atomization free energy at 298.15 K (kcal/mol): -1705.725711741