Molecule SMILES: CC12COC1C2C=O
Rotational constants A, B, C (GHz): 3.23662, 1.69733, 1.35069
Dipole moment mu (Debye): 3.6453
Isotropic polarizability alpha (Bohr^3): 66.29
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 939.6358
Zero-point vibrational energy (Hartree): 0.129032
Internal energy at 0 K (Hartree): -383.704071
Internal energy at 298.15 K (Hartree): -383.696415
Enthalpy at 298.15 K (Hartree): -383.695471
Free energy at 298.15 K (Hartree): -383.736111
Heat capacity at 298.15 K (cal/mol K): 28.033
Atomization energy at 0 K (kcal/mol): -1563.8132963731
Atomization energy at 298.15 K (kcal/mol): -1573.229696427
Atomization enthalpy at 298.15 K (kcal/mol): -1582.120243939
Atomization free energy at 298.15 K (kcal/mol): -1456.905843061