Molecule SMILES: CC1C2OC(C#C)C12O
Rotational constants A, B, C (GHz): 2.18806, 1.50625, 1.31954
Dipole moment mu (Debye): 2.27
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1070.078
Zero-point vibrational energy (Hartree): 0.132979
Internal energy at 0 K (Hartree): -421.736959
Internal energy at 298.15 K (Hartree): -421.72806
Enthalpy at 298.15 K (Hartree): -421.727116
Free energy at 298.15 K (Hartree): -421.770107
Heat capacity at 298.15 K (cal/mol K): 33.717
Atomization energy at 0 K (kcal/mol): -1680.6027614171
Atomization energy at 298.15 K (kcal/mol): -1690.1283480371
Atomization enthalpy at 298.15 K (kcal/mol): -1699.611264045
Atomization free energy at 298.15 K (kcal/mol): -1565.263469672