Molecule SMILES: CC(C#C)C1C2CC1O2
Rotational constants A, B, C (GHz): 3.03756, 1.14473, 0.97526
Dipole moment mu (Debye): 1.7938
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1261.9953
Zero-point vibrational energy (Hartree): 0.157521
Internal energy at 0 K (Hartree): -385.781016
Internal energy at 298.15 K (Hartree): -385.772339
Enthalpy at 298.15 K (Hartree): -385.771395
Free energy at 298.15 K (Hartree): -385.81477
Heat capacity at 298.15 K (cal/mol K): 33.205
Atomization energy at 0 K (kcal/mol): -1844.5821582791
Atomization energy at 298.15 K (kcal/mol): -1856.0247848941
Atomization enthalpy at 298.15 K (kcal/mol): -1866.693692912
Atomization free energy at 298.15 K (kcal/mol): -1716.5081988881