Molecule SMILES: C#CC1C2C3CN3C12
Rotational constants A, B, C (GHz): 4.19869, 1.90062, 1.59293
Dipole moment mu (Debye): 1.3032
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 815.4709
Zero-point vibrational energy (Hartree): 0.118525
Internal energy at 0 K (Hartree): -325.390038
Internal energy at 298.15 K (Hartree): -325.383432
Enthalpy at 298.15 K (Hartree): -325.382488
Free energy at 298.15 K (Hartree): -325.420486
Heat capacity at 298.15 K (cal/mol K): 26.481
Atomization energy at 0 K (kcal/mol): -1491.5022967581
Atomization energy at 298.15 K (kcal/mol): -1500.6896560271
Atomization enthalpy at 298.15 K (kcal/mol): -1508.987207534
Atomization free energy at 298.15 K (kcal/mol): -1390.485270429