Molecule SMILES: CC1CC2OC2C1C#C
Rotational constants A, B, C (GHz): 2.67577, 1.50779, 1.20861
Dipole moment mu (Debye): 2.0157
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1088.864
Zero-point vibrational energy (Hartree): 0.158948
Internal energy at 0 K (Hartree): -385.852559
Internal energy at 298.15 K (Hartree): -385.844194
Enthalpy at 298.15 K (Hartree): -385.84325
Free energy at 298.15 K (Hartree): -385.885199
Heat capacity at 298.15 K (cal/mol K): 32.743
Atomization energy at 0 K (kcal/mol): -1889.476034666
Atomization energy at 298.15 K (kcal/mol): -1901.1144440891
Atomization enthalpy at 298.15 K (kcal/mol): -1911.783352107
Atomization free energy at 298.15 K (kcal/mol): -1760.703030249