Molecule SMILES: CC12COC1C2(O)C#C
Rotational constants A, B, C (GHz): 2.65414, 1.53695, 1.19794
Dipole moment mu (Debye): 1.9263
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1065.3997
Zero-point vibrational energy (Hartree): 0.13304
Internal energy at 0 K (Hartree): -421.740927
Internal energy at 298.15 K (Hartree): -421.732143
Enthalpy at 298.15 K (Hartree): -421.731198
Free energy at 298.15 K (Hartree): -421.773764
Heat capacity at 298.15 K (cal/mol K): 33.711
Atomization energy at 0 K (kcal/mol): -1683.0927171291
Atomization energy at 298.15 K (kcal/mol): -1692.690467284
Atomization enthalpy at 298.15 K (kcal/mol): -1702.172755783
Atomization free energy at 298.15 K (kcal/mol): -1567.5582700851