Molecule SMILES: CC(O)C12CC3C1OC23
Rotational constants A, B, C (GHz): 2.88112, 1.59492, 1.22437
Dipole moment mu (Debye): 2.8774
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1054.8577
Zero-point vibrational energy (Hartree): 0.158325
Internal energy at 0 K (Hartree): -422.931476
Internal energy at 298.15 K (Hartree): -422.9234
Enthalpy at 298.15 K (Hartree): -422.922456
Free energy at 298.15 K (Hartree): -422.964238
Heat capacity at 298.15 K (cal/mol K): 31.692
Atomization energy at 0 K (kcal/mol): -1802.321309656
Atomization energy at 298.15 K (kcal/mol): -1814.1404416711
Atomization enthalpy at 298.15 K (kcal/mol): -1824.809349689
Atomization free energy at 298.15 K (kcal/mol): -1673.3688376651