Molecule SMILES: O=CCC(C#C)N1CC1
Rotational constants A, B, C (GHz): 2.43515, 1.15874, 0.87662
Dipole moment mu (Debye): 3.3759
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1326.1786
Zero-point vibrational energy (Hartree): 0.144485
Internal energy at 0 K (Hartree): -401.884147
Internal energy at 298.15 K (Hartree): -401.874638
Enthalpy at 298.15 K (Hartree): -401.873694
Free energy at 298.15 K (Hartree): -401.919209
Heat capacity at 298.15 K (cal/mol K): 34.131
Atomization energy at 0 K (kcal/mol): -1760.6936176141
Atomization energy at 298.15 K (kcal/mol): -1770.724976488
Atomization enthalpy at 298.15 K (kcal/mol): -1780.800888501
Atomization free energy at 298.15 K (kcal/mol): -1639.8178139621