Molecule SMILES: CC1C(=O)CC1(O)C#C
Rotational constants A, B, C (GHz): 2.67303, 1.24721, 1.09727
Dipole moment mu (Debye): 3.1634
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1164.4807
Zero-point vibrational energy (Hartree): 0.131742
Internal energy at 0 K (Hartree): -421.798054
Internal energy at 298.15 K (Hartree): -421.788524
Enthalpy at 298.15 K (Hartree): -421.787579
Free energy at 298.15 K (Hartree): -421.832297
Heat capacity at 298.15 K (cal/mol K): 35.252
Atomization energy at 0 K (kcal/mol): -1718.940423772
Atomization energy at 298.15 K (kcal/mol): -1728.070052213
Atomization enthalpy at 298.15 K (kcal/mol): -1737.552340712
Atomization free energy at 298.15 K (kcal/mol): -1604.288254382