Molecule SMILES: CC(C)C1(CN1C)C#C
Rotational constants A, B, C (GHz): 1.83169, 1.49683, 1.15939
Dipole moment mu (Debye): 1.4686
Isotropic polarizability alpha (Bohr^3): 89.34
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1245.2513
Zero-point vibrational energy (Hartree): 0.190694
Internal energy at 0 K (Hartree): -367.151967
Internal energy at 298.15 K (Hartree): -367.141412
Enthalpy at 298.15 K (Hartree): -367.140468
Free energy at 298.15 K (Hartree): -367.186733
Heat capacity at 298.15 K (cal/mol K): 39.708
Atomization energy at 0 K (kcal/mol): -2064.7436909291
Atomization energy at 298.15 K (kcal/mol): -2077.6735138741
Atomization enthalpy at 298.15 K (kcal/mol): -2090.121409907
Atomization free energy at 298.15 K (kcal/mol): -1917.1962447411