Molecule SMILES: CC(C)N1CC1CC#C
Rotational constants A, B, C (GHz): 2.52288, 1.11431, 0.84714
Dipole moment mu (Debye): 1.1858
Isotropic polarizability alpha (Bohr^3): 88.98
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1429.8163
Zero-point vibrational energy (Hartree): 0.19127
Internal energy at 0 K (Hartree): -367.153551
Internal energy at 298.15 K (Hartree): -367.143228
Enthalpy at 298.15 K (Hartree): -367.142284
Free energy at 298.15 K (Hartree): -367.188808
Heat capacity at 298.15 K (cal/mol K): 38.664
Atomization energy at 0 K (kcal/mol): -2065.737665185
Atomization energy at 298.15 K (kcal/mol): -2078.8130702181
Atomization enthalpy at 298.15 K (kcal/mol): -2091.260966251
Atomization free energy at 298.15 K (kcal/mol): -1918.498325916