Molecule SMILES: CC1OC11COC1C=O
Rotational constants A, B, C (GHz): 2.69526, 1.22599, 1.06963
Dipole moment mu (Debye): 2.8122
Isotropic polarizability alpha (Bohr^3): 69.71
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1184.7629
Zero-point vibrational energy (Hartree): 0.132705
Internal energy at 0 K (Hartree): -458.923999
Internal energy at 298.15 K (Hartree): -458.915101
Enthalpy at 298.15 K (Hartree): -458.914157
Free energy at 298.15 K (Hartree): -458.95834
Heat capacity at 298.15 K (cal/mol K): 31.482
Atomization energy at 0 K (kcal/mol): -1661.2961920141
Atomization energy at 298.15 K (kcal/mol): -1670.8217786341
Atomization enthalpy at 298.15 K (kcal/mol): -1680.304694642
Atomization free energy at 298.15 K (kcal/mol): -1546.4494948341