Molecule SMILES: CC(C#C)N1C=CC=C1
Rotational constants A, B, C (GHz): 3.28235, 1.16352, 1.01326
Dipole moment mu (Debye): 1.8773
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1225.4609
Zero-point vibrational energy (Hartree): 0.147396
Internal energy at 0 K (Hartree): -364.809151
Internal energy at 298.15 K (Hartree): -364.800441
Enthalpy at 298.15 K (Hartree): -364.799497
Free energy at 298.15 K (Hartree): -364.843117
Heat capacity at 298.15 K (cal/mol K): 32.876
Atomization energy at 0 K (kcal/mol): -1850.308805413
Atomization energy at 298.15 K (kcal/mol): -1860.842171487
Atomization enthalpy at 298.15 K (kcal/mol): -1870.9180835
Atomization free energy at 298.15 K (kcal/mol): -1729.0012755691