Molecule SMILES: CC(CC#C)CN1CC1
Rotational constants A, B, C (GHz): 4.41703, 0.69351, 0.67357
Dipole moment mu (Debye): 1.3772
Isotropic polarizability alpha (Bohr^3): 89.49
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1745.6184
Zero-point vibrational energy (Hartree): 0.191807
Internal energy at 0 K (Hartree): -367.150664
Internal energy at 298.15 K (Hartree): -367.140363
Enthalpy at 298.15 K (Hartree): -367.139419
Free energy at 298.15 K (Hartree): -367.186525
Heat capacity at 298.15 K (cal/mol K): 37.838
Atomization energy at 0 K (kcal/mol): -2063.9260467021
Atomization energy at 298.15 K (kcal/mol): -2077.0152569331
Atomization enthalpy at 298.15 K (kcal/mol): -2089.463152966
Atomization free energy at 298.15 K (kcal/mol): -1917.0657228691