Molecule SMILES: C#CC12COC1CO2
Rotational constants A, B, C (GHz): 3.78478, 1.92809, 1.56131
Dipole moment mu (Debye): 1.2451
Isotropic polarizability alpha (Bohr^3): 63.95
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 819.1923
Zero-point vibrational energy (Hartree): 0.106108
Internal energy at 0 K (Hartree): -382.452016
Internal energy at 298.15 K (Hartree): -382.445147
Enthalpy at 298.15 K (Hartree): -382.444203
Free energy at 298.15 K (Hartree): -382.483039
Heat capacity at 298.15 K (cal/mol K): 25.914
Atomization energy at 0 K (kcal/mol): -1405.9891352921
Atomization energy at 298.15 K (kcal/mol): -1414.1222794411
Atomization enthalpy at 298.15 K (kcal/mol): -1421.826834943
Atomization free energy at 298.15 K (kcal/mol): -1311.8144670991