Molecule SMILES: CC1N2CC=CC12C#C
Rotational constants A, B, C (GHz): 2.70003, 1.49006, 1.23876
Dipole moment mu (Debye): 1.8327
Isotropic polarizability alpha (Bohr^3): 84.49
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1083.4095
Zero-point vibrational energy (Hartree): 0.146858
Internal energy at 0 K (Hartree): -364.758305
Internal energy at 298.15 K (Hartree): -364.750056
Enthalpy at 298.15 K (Hartree): -364.749112
Free energy at 298.15 K (Hartree): -364.790603
Heat capacity at 298.15 K (cal/mol K): 32.531
Atomization energy at 0 K (kcal/mol): -1818.402482799
Atomization energy at 298.15 K (kcal/mol): -1829.225130522
Atomization enthalpy at 298.15 K (kcal/mol): -1839.301042535
Atomization free energy at 298.15 K (kcal/mol): -1696.048267943