Molecule SMILES: CC(C#C)C1(O)CC1C
Rotational constants A, B, C (GHz): 2.01916, 1.40198, 1.09902
Dipole moment mu (Debye): 1.5936
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1245.8179
Zero-point vibrational energy (Hartree): 0.178851
Internal energy at 0 K (Hartree): -387.044663
Internal energy at 298.15 K (Hartree): -387.034172
Enthalpy at 298.15 K (Hartree): -387.033228
Free energy at 298.15 K (Hartree): -387.079641
Heat capacity at 298.15 K (cal/mol K): 39.439
Atomization energy at 0 K (kcal/mol): -2009.6804036881
Atomization energy at 298.15 K (kcal/mol): -2021.7618344651
Atomization enthalpy at 298.15 K (kcal/mol): -2033.616734493
Atomization free energy at 298.15 K (kcal/mol): -1869.003553541