Molecule SMILES: CC12NC1C(C=C2)C#C
Rotational constants A, B, C (GHz): 3.23993, 1.19046, 1.1322
Dipole moment mu (Debye): 1.529
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1169.4267
Zero-point vibrational energy (Hartree): 0.147119
Internal energy at 0 K (Hartree): -364.761605
Internal energy at 298.15 K (Hartree): -364.753297
Enthalpy at 298.15 K (Hartree): -364.752353
Free energy at 298.15 K (Hartree): -364.794219
Heat capacity at 298.15 K (cal/mol K): 32.608
Atomization energy at 0 K (kcal/mol): -1820.473262499
Atomization energy at 298.15 K (kcal/mol): -1831.258887191
Atomization enthalpy at 298.15 K (kcal/mol): -1841.334799204
Atomization free energy at 298.15 K (kcal/mol): -1698.317340487