Molecule SMILES: CC1(O)COCC(=O)C1
Rotational constants A, B, C (GHz): 2.5607, 1.42384, 1.14475
Dipole moment mu (Debye): 2.9593
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1128.1732
Zero-point vibrational energy (Hartree): 0.158216
Internal energy at 0 K (Hartree): -460.187097
Internal energy at 298.15 K (Hartree): -460.178345
Enthalpy at 298.15 K (Hartree): -460.177401
Free energy at 298.15 K (Hartree): -460.220286
Heat capacity at 298.15 K (cal/mol K): 33.72
Atomization energy at 0 K (kcal/mol): -1826.0499349821
Atomization energy at 298.15 K (kcal/mol): -1837.444243404
Atomization enthalpy at 298.15 K (kcal/mol): -1848.113151422
Atomization free energy at 298.15 K (kcal/mol): -1697.109385662