Molecule SMILES: C#CC12COCCC1O2
Rotational constants A, B, C (GHz): 3.37931, 1.34039, 1.10692
Dipole moment mu (Debye): 1.0987
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1103.9062
Zero-point vibrational energy (Hartree): 0.135731
Internal energy at 0 K (Hartree): -421.77505
Internal energy at 298.15 K (Hartree): -421.76716
Enthalpy at 298.15 K (Hartree): -421.766216
Free energy at 298.15 K (Hartree): -421.807304
Heat capacity at 298.15 K (cal/mol K): 30.625
Atomization energy at 0 K (kcal/mol): -1704.5052067361
Atomization energy at 298.15 K (kcal/mol): -1714.663949937
Atomization enthalpy at 298.15 K (kcal/mol): -1724.146865945
Atomization free energy at 298.15 K (kcal/mol): -1588.604921945