Molecule SMILES: CC1CC(C#C)C(=O)O1
Rotational constants A, B, C (GHz): 2.02578, 1.68569, 1.20172
Dipole moment mu (Debye): 4.2106
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1091.2244
Zero-point vibrational energy (Hartree): 0.135175
Internal energy at 0 K (Hartree): -421.843658
Internal energy at 298.15 K (Hartree): -421.835078
Enthalpy at 298.15 K (Hartree): -421.834134
Free energy at 298.15 K (Hartree): -421.877063
Heat capacity at 298.15 K (cal/mol K): 31.975
Atomization energy at 0 K (kcal/mol): -1747.5573442081
Atomization energy at 298.15 K (kcal/mol): -1757.2831061991
Atomization enthalpy at 298.15 K (kcal/mol): -1766.766022207
Atomization free energy at 298.15 K (kcal/mol): -1632.3793222761