Molecule SMILES: COC(=O)C#CC1CO1
Rotational constants A, B, C (GHz): 6.30873, 0.59653, 0.56756
Dipole moment mu (Debye): 3.0337
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1898.2617
Zero-point vibrational energy (Hartree): 0.11017
Internal energy at 0 K (Hartree): -457.72845
Internal energy at 298.15 K (Hartree): -457.719054
Enthalpy at 298.15 K (Hartree): -457.718109
Free energy at 298.15 K (Hartree): -457.764836
Heat capacity at 298.15 K (cal/mol K): 31.114
Atomization energy at 0 K (kcal/mol): -1538.9300544871
Atomization energy at 298.15 K (kcal/mol): -1546.3660361371
Atomization enthalpy at 298.15 K (kcal/mol): -1554.6623326261
Atomization free energy at 298.15 K (kcal/mol): -1438.737574984