Molecule SMILES: O=C1C(CC11CO1)C#C
Rotational constants A, B, C (GHz): 3.62594, 1.1324, 0.96629
Dipole moment mu (Debye): 3.2397
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1196.7368
Zero-point vibrational energy (Hartree): 0.109866
Internal energy at 0 K (Hartree): -420.567499
Internal energy at 298.15 K (Hartree): -420.559155
Enthalpy at 298.15 K (Hartree): -420.558211
Free energy at 298.15 K (Hartree): -420.600898
Heat capacity at 298.15 K (cal/mol K): 30.688
Atomization energy at 0 K (kcal/mol): -1574.6077061911
Atomization energy at 298.15 K (kcal/mol): -1582.7044548181
Atomization enthalpy at 298.15 K (kcal/mol): -1591.001378816
Atomization free energy at 298.15 K (kcal/mol): -1472.796880977