Molecule SMILES: CC(O)C1OCOC1C
Rotational constants A, B, C (GHz): 2.53844, 1.32627, 0.97756
Dipole moment mu (Debye): 1.6695
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1259.3658
Zero-point vibrational energy (Hartree): 0.181301
Internal energy at 0 K (Hartree): -461.365459
Internal energy at 298.15 K (Hartree): -461.355699
Enthalpy at 298.15 K (Hartree): -461.354754
Free energy at 298.15 K (Hartree): -461.400431
Heat capacity at 298.15 K (cal/mol K): 35.791
Atomization energy at 0 K (kcal/mol): -1937.6310753261
Atomization energy at 298.15 K (kcal/mol): -1950.1699601641
Atomization enthalpy at 298.15 K (kcal/mol): -1962.0242326831
Atomization free energy at 298.15 K (kcal/mol): -1796.4384127811