Molecule SMILES: CC#CC1(O)CC1O
Rotational constants A, B, C (GHz): 3.14, 1.31693, 1.05715
Dipole moment mu (Debye): 1.9361
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1150.484
Zero-point vibrational energy (Hartree): 0.126904
Internal energy at 0 K (Hartree): -383.690291
Internal energy at 298.15 K (Hartree): -383.680835
Enthalpy at 298.15 K (Hartree): -383.679891
Free energy at 298.15 K (Hartree): -383.725631
Heat capacity at 298.15 K (cal/mol K): 32.901
Atomization energy at 0 K (kcal/mol): -1555.1662223531
Atomization energy at 298.15 K (kcal/mol): -1563.453106207
Atomization enthalpy at 298.15 K (kcal/mol): -1572.343653719
Atomization free energy at 298.15 K (kcal/mol): -1450.3295487411