Molecule SMILES: O=CC1OCC=C1C#C
Rotational constants A, B, C (GHz): 2.4058, 1.48875, 1.03425
Dipole moment mu (Debye): 3.0499
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 1128.2264
Zero-point vibrational energy (Hartree): 0.110312
Internal energy at 0 K (Hartree): -420.599299
Internal energy at 298.15 K (Hartree): -420.590883
Enthalpy at 298.15 K (Hartree): -420.589939
Free energy at 298.15 K (Hartree): -420.632997
Heat capacity at 298.15 K (cal/mol K): 30.205
Atomization energy at 0 K (kcal/mol): -1594.562492391
Atomization energy at 298.15 K (kcal/mol): -1602.6140603701
Atomization enthalpy at 298.15 K (kcal/mol): -1610.910984368
Atomization free energy at 298.15 K (kcal/mol): -1492.939292368