Molecule SMILES: CC(=O)OC1(CC1)C#C
Rotational constants A, B, C (GHz): 2.48802, 1.30655, 1.06914
Dipole moment mu (Debye): 1.778
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1199.7095
Zero-point vibrational energy (Hartree): 0.131881
Internal energy at 0 K (Hartree): -421.811016
Internal energy at 298.15 K (Hartree): -421.801408
Enthalpy at 298.15 K (Hartree): -421.800464
Free energy at 298.15 K (Hartree): -421.846234
Heat capacity at 298.15 K (cal/mol K): 34.477
Atomization energy at 0 K (kcal/mol): -1727.0741954301
Atomization energy at 298.15 K (kcal/mol): -1736.154878169
Atomization enthalpy at 298.15 K (kcal/mol): -1745.637794177
Atomization free energy at 298.15 K (kcal/mol): -1613.033847315