Molecule SMILES: CC12OC1COCC2=O
Rotational constants A, B, C (GHz): 2.36451, 1.87078, 1.22781
Dipole moment mu (Debye): 2.4519
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1021.531
Zero-point vibrational energy (Hartree): 0.135286
Internal energy at 0 K (Hartree): -458.963032
Internal energy at 298.15 K (Hartree): -458.954924
Enthalpy at 298.15 K (Hartree): -458.953979
Free energy at 298.15 K (Hartree): -458.995682
Heat capacity at 298.15 K (cal/mol K): 30.436
Atomization energy at 0 K (kcal/mol): -1685.7897508111
Atomization energy at 298.15 K (kcal/mol): -1695.811069541
Atomization enthalpy at 298.15 K (kcal/mol): -1705.29335804
Atomization free energy at 298.15 K (kcal/mol): -1569.8819359121