Molecule SMILES: CC1CN1C(C)(C)C#C
Rotational constants A, B, C (GHz): 2.08019, 1.47332, 1.14262
Dipole moment mu (Debye): 1.1616
Isotropic polarizability alpha (Bohr^3): 88.47
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1222.074
Zero-point vibrational energy (Hartree): 0.190311
Internal energy at 0 K (Hartree): -367.145783
Internal energy at 298.15 K (Hartree): -367.13522
Enthalpy at 298.15 K (Hartree): -367.134275
Free energy at 298.15 K (Hartree): -367.181013
Heat capacity at 298.15 K (cal/mol K): 39.985
Atomization energy at 0 K (kcal/mol): -2060.863175273
Atomization energy at 298.15 K (kcal/mol): -2073.7879781461
Atomization enthalpy at 298.15 K (kcal/mol): -2086.23524667
Atomization free energy at 298.15 K (kcal/mol): -1913.606893261