Molecule SMILES: CCC1OC2C(C#C)C12
Rotational constants A, B, C (GHz): 2.3059, 1.45735, 1.08135
Dipole moment mu (Debye): 1.6892
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1189.2555
Zero-point vibrational energy (Hartree): 0.157526
Internal energy at 0 K (Hartree): -385.81333
Internal energy at 298.15 K (Hartree): -385.804456
Enthalpy at 298.15 K (Hartree): -385.803512
Free energy at 298.15 K (Hartree): -385.846913
Heat capacity at 298.15 K (cal/mol K): 33.724
Atomization energy at 0 K (kcal/mol): -1864.8594841051
Atomization energy at 298.15 K (kcal/mol): -1876.178491447
Atomization enthalpy at 298.15 K (kcal/mol): -1886.847399465
Atomization free energy at 298.15 K (kcal/mol): -1736.678220675