Molecule SMILES: CC12NC1(CC=C2)C#C
Rotational constants A, B, C (GHz): 2.58727, 1.64358, 1.21503
Dipole moment mu (Debye): 1.2616
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1065.6903
Zero-point vibrational energy (Hartree): 0.146909
Internal energy at 0 K (Hartree): -364.769084
Internal energy at 298.15 K (Hartree): -364.760743
Enthalpy at 298.15 K (Hartree): -364.759798
Free energy at 298.15 K (Hartree): -364.801416
Heat capacity at 298.15 K (cal/mol K): 32.991
Atomization energy at 0 K (kcal/mol): -1825.16640231
Atomization energy at 298.15 K (kcal/mol): -1835.931319205
Atomization enthalpy at 298.15 K (kcal/mol): -1846.006603709
Atomization free energy at 298.15 K (kcal/mol): -1702.83352276