Molecule SMILES: CC#CC1CC(O)C=C1
Rotational constants A, B, C (GHz): 4.01532, 0.75766, 0.70376
Dipole moment mu (Debye): 1.7208
Isotropic polarizability alpha (Bohr^3): 86.68
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1658.641
Zero-point vibrational energy (Hartree): 0.15839
Internal energy at 0 K (Hartree): -385.875118
Internal energy at 298.15 K (Hartree): -385.865501
Enthalpy at 298.15 K (Hartree): -385.864557
Free energy at 298.15 K (Hartree): -385.911937
Heat capacity at 298.15 K (cal/mol K): 34.357
Atomization energy at 0 K (kcal/mol): -1903.6320101971
Atomization energy at 298.15 K (kcal/mol): -1914.4847783521
Atomization enthalpy at 298.15 K (kcal/mol): -1925.15368637
Atomization free energy at 298.15 K (kcal/mol): -1777.4813658911