Molecule SMILES: CC1(O)CCOCC1=O
Rotational constants A, B, C (GHz): 2.26008, 1.67597, 1.2295
Dipole moment mu (Debye): 1.7359
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1076.5722
Zero-point vibrational energy (Hartree): 0.158471
Internal energy at 0 K (Hartree): -460.183534
Internal energy at 298.15 K (Hartree): -460.174682
Enthalpy at 298.15 K (Hartree): -460.173737
Free energy at 298.15 K (Hartree): -460.216823
Heat capacity at 298.15 K (cal/mol K): 33.817
Atomization energy at 0 K (kcal/mol): -1823.8141204151
Atomization energy at 298.15 K (kcal/mol): -1835.1456779371
Atomization enthalpy at 298.15 K (kcal/mol): -1845.8139584461
Atomization free energy at 298.15 K (kcal/mol): -1694.936321995