Molecule SMILES: OC1C2COCC12C=O
Rotational constants A, B, C (GHz): 2.68001, 1.42772, 1.22987
Dipole moment mu (Debye): 2.7331
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1054.709
Zero-point vibrational energy (Hartree): 0.136326
Internal energy at 0 K (Hartree): -458.95751
Internal energy at 298.15 K (Hartree): -458.949656
Enthalpy at 298.15 K (Hartree): -458.948712
Free energy at 298.15 K (Hartree): -458.989917
Heat capacity at 298.15 K (cal/mol K): 29.854
Atomization energy at 0 K (kcal/mol): -1682.3246461131
Atomization energy at 298.15 K (kcal/mol): -1692.505352129
Atomization enthalpy at 298.15 K (kcal/mol): -1701.988268137
Atomization free energy at 298.15 K (kcal/mol): -1566.264346527