Molecule SMILES: CC1(O)CC(C#C)C1O
Rotational constants A, B, C (GHz): 2.62405, 1.28401, 1.19429
Dipole moment mu (Debye): 2.4546
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1138.4605
Zero-point vibrational energy (Hartree): 0.156249
Internal energy at 0 K (Hartree): -422.983597
Internal energy at 298.15 K (Hartree): -422.973964
Enthalpy at 298.15 K (Hartree): -422.97302
Free energy at 298.15 K (Hartree): -423.017261
Heat capacity at 298.15 K (cal/mol K): 37.07
Atomization energy at 0 K (kcal/mol): -1835.027706245
Atomization energy at 298.15 K (kcal/mol): -1845.8698067471
Atomization enthalpy at 298.15 K (kcal/mol): -1856.538714765
Atomization free energy at 298.15 K (kcal/mol): -1706.641247372