Molecule SMILES: CC1OCC2C(CO)C12
Rotational constants A, B, C (GHz): 2.44377, 1.31607, 1.15592
Dipole moment mu (Debye): 2.1738
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1188.5105
Zero-point vibrational energy (Hartree): 0.183239
Internal energy at 0 K (Hartree): -424.214258
Internal energy at 298.15 K (Hartree): -424.205335
Enthalpy at 298.15 K (Hartree): -424.20439
Free energy at 298.15 K (Hartree): -424.24779
Heat capacity at 298.15 K (cal/mol K): 34.006
Atomization energy at 0 K (kcal/mol): -1979.42693978
Atomization energy at 298.15 K (kcal/mol): -1992.49167716
Atomization enthalpy at 298.15 K (kcal/mol): -2004.345949679
Atomization free energy at 298.15 K (kcal/mol): -1837.5866879471