Molecule SMILES: CC(C=O)C1OCCO1
Rotational constants A, B, C (GHz): 3.10128, 1.10698, 0.86472
Dipole moment mu (Debye): 3.6894
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1335.4854
Zero-point vibrational energy (Hartree): 0.157626
Internal energy at 0 K (Hartree): -460.172241
Internal energy at 298.15 K (Hartree): -460.16277
Enthalpy at 298.15 K (Hartree): -460.161826
Free energy at 298.15 K (Hartree): -460.208219
Heat capacity at 298.15 K (cal/mol K): 32.685
Atomization energy at 0 K (kcal/mol): -1816.7276612781
Atomization energy at 298.15 K (kcal/mol): -1827.6707907291
Atomization enthalpy at 298.15 K (kcal/mol): -1838.3396987471
Atomization free energy at 298.15 K (kcal/mol): -1689.5372345591