Molecule SMILES: CC1COC(=O)C1C#C
Rotational constants A, B, C (GHz): 2.10882, 1.68901, 1.12744
Dipole moment mu (Debye): 4.2904
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1108.1647
Zero-point vibrational energy (Hartree): 0.135241
Internal energy at 0 K (Hartree): -421.839834
Internal energy at 298.15 K (Hartree): -421.831201
Enthalpy at 298.15 K (Hartree): -421.830257
Free energy at 298.15 K (Hartree): -421.873208
Heat capacity at 298.15 K (cal/mol K): 31.997
Atomization energy at 0 K (kcal/mol): -1745.1577497921
Atomization energy at 298.15 K (kcal/mol): -1754.850253806
Atomization enthalpy at 298.15 K (kcal/mol): -1764.333169814
Atomization free energy at 298.15 K (kcal/mol): -1629.960275081