Molecule SMILES: CC1C(=O)C2OC12C#C
Rotational constants A, B, C (GHz): 2.98529, 1.29676, 1.10374
Dipole moment mu (Debye): 2.6775
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1111.3088
Zero-point vibrational energy (Hartree): 0.109362
Internal energy at 0 K (Hartree): -420.565909
Internal energy at 298.15 K (Hartree): -420.557468
Enthalpy at 298.15 K (Hartree): -420.556523
Free energy at 298.15 K (Hartree): -420.598986
Heat capacity at 298.15 K (cal/mol K): 31.303
Atomization energy at 0 K (kcal/mol): -1573.609966881
Atomization energy at 298.15 K (kcal/mol): -1581.645847135
Atomization enthalpy at 298.15 K (kcal/mol): -1589.9421436241
Atomization free energy at 298.15 K (kcal/mol): -1471.597083769