Molecule SMILES: CC(C#C)C1CCOC1
Rotational constants A, B, C (GHz): 2.93089, 1.09333, 0.83438
Dipole moment mu (Debye): 1.6899
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1395.9486
Zero-point vibrational energy (Hartree): 0.182037
Internal energy at 0 K (Hartree): -387.064299
Internal energy at 298.15 K (Hartree): -387.054693
Enthalpy at 298.15 K (Hartree): -387.053749
Free energy at 298.15 K (Hartree): -387.099743
Heat capacity at 298.15 K (cal/mol K): 35.269
Atomization energy at 0 K (kcal/mol): -2022.0021704121
Atomization energy at 298.15 K (kcal/mol): -2034.6389466541
Atomization enthalpy at 298.15 K (kcal/mol): -2046.493846682
Atomization free energy at 298.15 K (kcal/mol): -1881.6177394591