Molecule SMILES: CC12OC1CC2CC#C
Rotational constants A, B, C (GHz): 3.54561, 1.02439, 0.91205
Dipole moment mu (Debye): 1.9102
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1326.4944
Zero-point vibrational energy (Hartree): 0.15679
Internal energy at 0 K (Hartree): -385.827122
Internal energy at 298.15 K (Hartree): -385.818014
Enthalpy at 298.15 K (Hartree): -385.81707
Free energy at 298.15 K (Hartree): -385.861088
Heat capacity at 298.15 K (cal/mol K): 34.332
Atomization energy at 0 K (kcal/mol): -1873.514088233
Atomization energy at 298.15 K (kcal/mol): -1884.686258469
Atomization enthalpy at 298.15 K (kcal/mol): -1895.355166487
Atomization free energy at 298.15 K (kcal/mol): -1745.57316075