Molecule SMILES: CC1C2OC2(C#C)C1C
Rotational constants A, B, C (GHz): 3.17041, 1.25621, 1.05841
Dipole moment mu (Debye): 1.82
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1197.7357
Zero-point vibrational energy (Hartree): 0.156583
Internal energy at 0 K (Hartree): -385.826383
Internal energy at 298.15 K (Hartree): -385.817207
Enthalpy at 298.15 K (Hartree): -385.816263
Free energy at 298.15 K (Hartree): -385.859837
Heat capacity at 298.15 K (cal/mol K): 34.945
Atomization energy at 0 K (kcal/mol): -1873.0503590821
Atomization energy at 298.15 K (kcal/mol): -1884.179858706
Atomization enthalpy at 298.15 K (kcal/mol): -1894.848766724
Atomization free energy at 298.15 K (kcal/mol): -1744.788146991