Molecule SMILES: O=C1OC(C#C)C11CO1
Rotational constants A, B, C (GHz): 2.53757, 1.51583, 1.08763
Dipole moment mu (Debye): 4.0275
Isotropic polarizability alpha (Bohr^3): 65.13
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1062.1243
Zero-point vibrational energy (Hartree): 0.086949
Internal energy at 0 K (Hartree): -456.514552
Internal energy at 298.15 K (Hartree): -456.506729
Enthalpy at 298.15 K (Hartree): -456.505785
Free energy at 298.15 K (Hartree): -456.547258
Heat capacity at 298.15 K (cal/mol K): 28.45
Atomization energy at 0 K (kcal/mol): -1405.0497543191
Atomization energy at 298.15 K (kcal/mol): -1411.6957021381
Atomization enthalpy at 298.15 K (kcal/mol): -1418.806634126
Atomization free energy at 298.15 K (kcal/mol): -1315.919003468