Molecule SMILES: CCC(=O)OCCO
Rotational constants A, B, C (GHz): 5.30389, 0.91171, 0.81601
Dipole moment mu (Debye): 1.7601
Isotropic polarizability alpha (Bohr^3): 65.43
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1412.4566
Zero-point vibrational energy (Hartree): 0.15159
Internal energy at 0 K (Hartree): -422.113795
Internal energy at 298.15 K (Hartree): -422.104185
Enthalpy at 298.15 K (Hartree): -422.10324
Free energy at 298.15 K (Hartree): -422.149942
Heat capacity at 298.15 K (cal/mol K): 32.581
Atomization energy at 0 K (kcal/mol): -1683.900321212
Atomization energy at 298.15 K (kcal/mol): -1693.867046659
Atomization enthalpy at 298.15 K (kcal/mol): -1703.9429586721
Atomization free energy at 298.15 K (kcal/mol): -1565.943061919