Molecule SMILES: COC(=O)C1(CC1)C#C
Rotational constants A, B, C (GHz): 2.38395, 1.44062, 0.97106
Dipole moment mu (Debye): 0.8723
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1218.1789
Zero-point vibrational energy (Hartree): 0.133391
Internal energy at 0 K (Hartree): -421.813758
Internal energy at 298.15 K (Hartree): -421.804334
Enthalpy at 298.15 K (Hartree): -421.803389
Free energy at 298.15 K (Hartree): -421.848353
Heat capacity at 298.15 K (cal/mol K): 33.98
Atomization energy at 0 K (kcal/mol): -1728.7948251081
Atomization energy at 298.15 K (kcal/mol): -1737.990969503
Atomization enthalpy at 298.15 K (kcal/mol): -1747.473258002
Atomization free energy at 298.15 K (kcal/mol): -1614.363538886