Molecule SMILES: COCC1CCC(=O)O1
Rotational constants A, B, C (GHz): 4.10551, 0.8529, 0.79227
Dipole moment mu (Debye): 4.0317
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1480.471
Zero-point vibrational energy (Hartree): 0.159122
Internal energy at 0 K (Hartree): -460.202267
Internal energy at 298.15 K (Hartree): -460.193232
Enthalpy at 298.15 K (Hartree): -460.192288
Free energy at 298.15 K (Hartree): -460.237004
Heat capacity at 298.15 K (cal/mol K): 32.164
Atomization energy at 0 K (kcal/mol): -1835.5692465121
Atomization energy at 298.15 K (kcal/mol): -1846.7859698871
Atomization enthalpy at 298.15 K (kcal/mol): -1857.454877905
Atomization free energy at 298.15 K (kcal/mol): -1707.6000811241