Molecule SMILES: C#CC1CC2CCC1O2
Rotational constants A, B, C (GHz): 3.09921, 1.41425, 1.31112
Dipole moment mu (Debye): 1.0102
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1048.3789
Zero-point vibrational energy (Hartree): 0.161703
Internal energy at 0 K (Hartree): -385.874837
Internal energy at 298.15 K (Hartree): -385.867357
Enthalpy at 298.15 K (Hartree): -385.866413
Free energy at 298.15 K (Hartree): -385.906771
Heat capacity at 298.15 K (cal/mol K): 30.255
Atomization energy at 0 K (kcal/mol): -1903.4556801681
Atomization energy at 298.15 K (kcal/mol): -1915.6494350561
Atomization enthalpy at 298.15 K (kcal/mol): -1926.318343074
Atomization free energy at 298.15 K (kcal/mol): -1774.2396543971