Molecule SMILES: CC#CC1(C)CN1
Rotational constants A, B, C (GHz): 5.59294, 1.44851, 1.27462
Dipole moment mu (Debye): 1.7996
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 984.3284
Zero-point vibrational energy (Hartree): 0.135335
Internal energy at 0 K (Hartree): -288.596392
Internal energy at 298.15 K (Hartree): -288.588092
Enthalpy at 298.15 K (Hartree): -288.587148
Free energy at 298.15 K (Hartree): -288.630252
Heat capacity at 298.15 K (cal/mol K): 28.736
Atomization energy at 0 K (kcal/mol): -1524.496719978
Atomization energy at 298.15 K (kcal/mol): -1533.5090042361
Atomization enthalpy at 298.15 K (kcal/mol): -1542.400179257
Atomization free energy at 298.15 K (kcal/mol): -1421.37691099