Molecule SMILES: CC(=O)C1OCCO1
Rotational constants A, B, C (GHz): 4.20429, 1.45678, 1.41826
Dipole moment mu (Debye): 3.7866
Isotropic polarizability alpha (Bohr^3): 60.97
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 940.0677
Zero-point vibrational energy (Hartree): 0.129402
Internal energy at 0 K (Hartree): -420.889548
Internal energy at 298.15 K (Hartree): -420.881423
Enthalpy at 298.15 K (Hartree): -420.880478
Free energy at 298.15 K (Hartree): -420.923426
Heat capacity at 298.15 K (cal/mol K): 27.878
Atomization energy at 0 K (kcal/mol): -1543.5259304031
Atomization energy at 298.15 K (kcal/mol): -1552.647401227
Atomization enthalpy at 298.15 K (kcal/mol): -1561.53732123
Atomization free energy at 298.15 K (kcal/mol): -1437.515814961