Molecule SMILES: CC#CC1OC1C(C)O
Rotational constants A, B, C (GHz): 3.10505, 0.92138, 0.77699
Dipole moment mu (Debye): 1.672
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1531.0078
Zero-point vibrational energy (Hartree): 0.155861
Internal energy at 0 K (Hartree): -422.980677
Internal energy at 298.15 K (Hartree): -422.970289
Enthalpy at 298.15 K (Hartree): -422.969345
Free energy at 298.15 K (Hartree): -423.017588
Heat capacity at 298.15 K (cal/mol K): 36.416
Atomization energy at 0 K (kcal/mol): -1833.1953799651
Atomization energy at 298.15 K (kcal/mol): -1843.563711172
Atomization enthalpy at 298.15 K (kcal/mol): -1854.23261919
Atomization free energy at 298.15 K (kcal/mol): -1706.846442815