Molecule SMILES: CC#CC1(CO1)C1CC1
Rotational constants A, B, C (GHz): 2.93029, 0.99852, 0.8197
Dipole moment mu (Debye): 1.8903
Isotropic polarizability alpha (Bohr^3): 85.27
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1468.2191
Zero-point vibrational energy (Hartree): 0.157046
Internal energy at 0 K (Hartree): -385.83064
Internal energy at 298.15 K (Hartree): -385.82098
Enthalpy at 298.15 K (Hartree): -385.820035
Free energy at 298.15 K (Hartree): -385.866841
Heat capacity at 298.15 K (cal/mol K): 34.483
Atomization energy at 0 K (kcal/mol): -1875.7216648951
Atomization energy at 298.15 K (kcal/mol): -1886.5474501631
Atomization enthalpy at 298.15 K (kcal/mol): -1897.215730672
Atomization free energy at 298.15 K (kcal/mol): -1749.1832200271