Molecule SMILES: CCC1(COC1=O)OC
Rotational constants A, B, C (GHz): 1.85845, 1.57756, 1.33981
Dipole moment mu (Debye): 3.1212
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1120.7065
Zero-point vibrational energy (Hartree): 0.15733
Internal energy at 0 K (Hartree): -460.178539
Internal energy at 298.15 K (Hartree): -460.168947
Enthalpy at 298.15 K (Hartree): -460.168003
Free energy at 298.15 K (Hartree): -460.213055
Heat capacity at 298.15 K (cal/mol K): 34.227
Atomization energy at 0 K (kcal/mol): -1820.6797129601
Atomization energy at 298.15 K (kcal/mol): -1831.546913822
Atomization enthalpy at 298.15 K (kcal/mol): -1842.2158218401
Atomization free energy at 298.15 K (kcal/mol): -1692.571868083