Molecule SMILES: CCCOC(=O)C(C)O
Rotational constants A, B, C (GHz): 4.06905, 0.69166, 0.6188
Dipole moment mu (Debye): 3.2022
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1858.6339
Zero-point vibrational energy (Hartree): 0.179556
Internal energy at 0 K (Hartree): -461.408084
Internal energy at 298.15 K (Hartree): -461.397118
Enthalpy at 298.15 K (Hartree): -461.396174
Free energy at 298.15 K (Hartree): -461.445711
Heat capacity at 298.15 K (cal/mol K): 38.044
Atomization energy at 0 K (kcal/mol): -1964.3786464511
Atomization energy at 298.15 K (kcal/mol): -1976.1607554351
Atomization enthalpy at 298.15 K (kcal/mol): -1988.015655463
Atomization free energy at 298.15 K (kcal/mol): -1824.852020301