Molecule SMILES: OC1C2C(=O)CC12C#C
Rotational constants A, B, C (GHz): 2.68629, 1.36745, 1.07959
Dipole moment mu (Debye): 2.6261
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1108.6332
Zero-point vibrational energy (Hartree): 0.110157
Internal energy at 0 K (Hartree): -420.576747
Internal energy at 298.15 K (Hartree): -420.56844
Enthalpy at 298.15 K (Hartree): -420.567496
Free energy at 298.15 K (Hartree): -420.609552
Heat capacity at 298.15 K (cal/mol K): 31.585
Atomization energy at 0 K (kcal/mol): -1580.4109094231
Atomization energy at 298.15 K (kcal/mol): -1588.530875883
Atomization enthalpy at 298.15 K (kcal/mol): -1596.827799881
Atomization free energy at 298.15 K (kcal/mol): -1478.2273438631