Molecule SMILES: CC1(CC1C#C)C1CO1
Rotational constants A, B, C (GHz): 3.73109, 1.02956, 0.93296
Dipole moment mu (Debye): 1.9471
Isotropic polarizability alpha (Bohr^3): 83.23
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1299.9934
Zero-point vibrational energy (Hartree): 0.156792
Internal energy at 0 K (Hartree): -385.825035
Internal energy at 298.15 K (Hartree): -385.81577
Enthalpy at 298.15 K (Hartree): -385.814826
Free energy at 298.15 K (Hartree): -385.858881
Heat capacity at 298.15 K (cal/mol K): 34.939
Atomization energy at 0 K (kcal/mol): -1872.2044769501
Atomization energy at 298.15 K (kcal/mol): -1883.2781282731
Atomization enthalpy at 298.15 K (kcal/mol): -1893.947036291
Atomization free energy at 298.15 K (kcal/mol): -1744.1882483871