Molecule SMILES: OC1COC2(CC12)C=O
Rotational constants A, B, C (GHz): 3.81796, 1.17238, 1.02899
Dipole moment mu (Debye): 3.7853
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1152.624
Zero-point vibrational energy (Hartree): 0.135017
Internal energy at 0 K (Hartree): -458.949099
Internal energy at 298.15 K (Hartree): -458.940861
Enthalpy at 298.15 K (Hartree): -458.939917
Free energy at 298.15 K (Hartree): -458.982024
Heat capacity at 298.15 K (cal/mol K): 30.889
Atomization energy at 0 K (kcal/mol): -1677.0466679141
Atomization energy at 298.15 K (kcal/mol): -1686.986410474
Atomization enthalpy at 298.15 K (kcal/mol): -1696.469326482
Atomization free energy at 298.15 K (kcal/mol): -1561.3114179901