Molecule SMILES: CC1C2OC(=O)C12C#C
Rotational constants A, B, C (GHz): 2.24843, 1.60071, 1.19968
Dipole moment mu (Debye): 4.0199
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1066.3235
Zero-point vibrational energy (Hartree): 0.110407
Internal energy at 0 K (Hartree): -420.591094
Internal energy at 298.15 K (Hartree): -420.582819
Enthalpy at 298.15 K (Hartree): -420.581875
Free energy at 298.15 K (Hartree): -420.623897
Heat capacity at 298.15 K (cal/mol K): 30.884
Atomization energy at 0 K (kcal/mol): -1589.4137810461
Atomization energy at 298.15 K (kcal/mol): -1597.553827794
Atomization enthalpy at 298.15 K (kcal/mol): -1605.8507517921
Atomization free energy at 298.15 K (kcal/mol): -1487.228960468