Molecule SMILES: CC1OC11COCC1=O
Rotational constants A, B, C (GHz): 2.63045, 1.47317, 1.09725
Dipole moment mu (Debye): 2.3546
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1121.3748
Zero-point vibrational energy (Hartree): 0.134469
Internal energy at 0 K (Hartree): -458.959119
Internal energy at 298.15 K (Hartree): -458.950717
Enthalpy at 298.15 K (Hartree): -458.949773
Free energy at 298.15 K (Hartree): -458.992399
Heat capacity at 298.15 K (cal/mol K): 30.782
Atomization energy at 0 K (kcal/mol): -1683.3343080941
Atomization energy at 298.15 K (kcal/mol): -1693.1711391781
Atomization enthalpy at 298.15 K (kcal/mol): -1702.654055186
Atomization free energy at 298.15 K (kcal/mol): -1567.821823865