Molecule SMILES: CC(O)C12OC3C1OC23
Rotational constants A, B, C (GHz): 2.89092, 1.59968, 1.26259
Dipole moment mu (Debye): 1.4146
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1013.2678
Zero-point vibrational energy (Hartree): 0.133048
Internal energy at 0 K (Hartree): -458.839653
Internal energy at 298.15 K (Hartree): -458.831413
Enthalpy at 298.15 K (Hartree): -458.830469
Free energy at 298.15 K (Hartree): -458.873146
Heat capacity at 298.15 K (cal/mol K): 31.075
Atomization energy at 0 K (kcal/mol): -1608.3683179001
Atomization energy at 298.15 K (kcal/mol): -1618.306805442
Atomization enthalpy at 298.15 K (kcal/mol): -1627.78972145
Atomization free energy at 298.15 K (kcal/mol): -1492.9894930881