Molecule SMILES: CC1(C)N2CC1(C2)C#C
Rotational constants A, B, C (GHz): 2.30889, 1.48915, 1.31908
Dipole moment mu (Debye): 1.257
Isotropic polarizability alpha (Bohr^3): 86.09
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1109.7231
Zero-point vibrational energy (Hartree): 0.169488
Internal energy at 0 K (Hartree): -365.899915
Internal energy at 298.15 K (Hartree): -365.890747
Enthalpy at 298.15 K (Hartree): -365.889802
Free energy at 298.15 K (Hartree): -365.933757
Heat capacity at 298.15 K (cal/mol K): 35.207
Atomization energy at 0 K (kcal/mol): -1906.921412375
Atomization energy at 298.15 K (kcal/mol): -1918.944484815
Atomization enthalpy at 298.15 K (kcal/mol): -1930.205761329
Atomization free energy at 298.15 K (kcal/mol): -1772.165109643