Molecule SMILES: CC12COC(C#C)C1O2
Rotational constants A, B, C (GHz): 4.0221, 1.19799, 1.03597
Dipole moment mu (Debye): 2.6244
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1167.2855
Zero-point vibrational energy (Hartree): 0.133921
Internal energy at 0 K (Hartree): -421.773884
Internal energy at 298.15 K (Hartree): -421.765436
Enthalpy at 298.15 K (Hartree): -421.764492
Free energy at 298.15 K (Hartree): -421.806838
Heat capacity at 298.15 K (cal/mol K): 31.832
Atomization energy at 0 K (kcal/mol): -1703.7735312421
Atomization energy at 298.15 K (kcal/mol): -1713.5821244211
Atomization enthalpy at 298.15 K (kcal/mol): -1723.065040429
Atomization free energy at 298.15 K (kcal/mol): -1588.3125027511