Molecule SMILES: CC1(C)CN2C(C#C)C12
Rotational constants A, B, C (GHz): 2.93731, 1.37815, 1.14335
Dipole moment mu (Debye): 1.5086
Isotropic polarizability alpha (Bohr^3): 85.09
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1146.8499
Zero-point vibrational energy (Hartree): 0.169168
Internal energy at 0 K (Hartree): -365.935168
Internal energy at 298.15 K (Hartree): -365.926165
Enthalpy at 298.15 K (Hartree): -365.92522
Free energy at 298.15 K (Hartree): -365.968085
Heat capacity at 298.15 K (cal/mol K): 35.373
Atomization energy at 0 K (kcal/mol): -1929.042987152
Atomization energy at 298.15 K (kcal/mol): -1941.1695985771
Atomization enthalpy at 298.15 K (kcal/mol): -1952.430875091
Atomization free energy at 298.15 K (kcal/mol): -1793.706238595