Molecule SMILES: CC1C2C(C)C(C#C)N12
Rotational constants A, B, C (GHz): 2.05213, 1.61951, 1.36592
Dipole moment mu (Debye): 1.7251
Isotropic polarizability alpha (Bohr^3): 84.58
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1093.8484
Zero-point vibrational energy (Hartree): 0.169554
Internal energy at 0 K (Hartree): -365.928966
Internal energy at 298.15 K (Hartree): -365.919753
Enthalpy at 298.15 K (Hartree): -365.918809
Free energy at 298.15 K (Hartree): -365.962391
Heat capacity at 298.15 K (cal/mol K): 35.248
Atomization energy at 0 K (kcal/mol): -1925.1511763341
Atomization energy at 298.15 K (kcal/mol): -1937.1460108691
Atomization enthalpy at 298.15 K (kcal/mol): -1948.407914892
Atomization free energy at 298.15 K (kcal/mol): -1790.1332023491