Molecule SMILES: CCC1(C)OCOC1=O
Rotational constants A, B, C (GHz): 1.98296, 1.58635, 1.49523
Dipole moment mu (Debye): 2.7223
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1065.0057
Zero-point vibrational energy (Hartree): 0.157923
Internal energy at 0 K (Hartree): -460.214292
Internal energy at 298.15 K (Hartree): -460.20503
Enthalpy at 298.15 K (Hartree): -460.204086
Free energy at 298.15 K (Hartree): -460.248351
Heat capacity at 298.15 K (cal/mol K): 33.625
Atomization energy at 0 K (kcal/mol): -1843.1150422371
Atomization energy at 298.15 K (kcal/mol): -1854.1893210691
Atomization enthalpy at 298.15 K (kcal/mol): -1864.8582290871
Atomization free energy at 298.15 K (kcal/mol): -1714.720425747