Molecule SMILES: O=CC1OC2CC12C#C
Rotational constants A, B, C (GHz): 2.91615, 1.31835, 1.11593
Dipole moment mu (Debye): 3.0209
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1095.6603
Zero-point vibrational energy (Hartree): 0.109629
Internal energy at 0 K (Hartree): -420.548267
Internal energy at 298.15 K (Hartree): -420.540053
Enthalpy at 298.15 K (Hartree): -420.539109
Free energy at 298.15 K (Hartree): -420.581341
Heat capacity at 298.15 K (cal/mol K): 30.388
Atomization energy at 0 K (kcal/mol): -1562.5394531031
Atomization energy at 298.15 K (kcal/mol): -1570.7177779
Atomization enthalpy at 298.15 K (kcal/mol): -1579.014701898
Atomization free energy at 298.15 K (kcal/mol): -1460.524687464