Molecule SMILES: CCCOC(=O)C
Rotational constants A, B, C (GHz): 7.77081, 1.15858, 1.03409
Dipole moment mu (Debye): 2.0071
Isotropic polarizability alpha (Bohr^3): 61.83
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1145.5681
Zero-point vibrational energy (Hartree): 0.146096
Internal energy at 0 K (Hartree): -346.903261
Internal energy at 298.15 K (Hartree): -346.894413
Enthalpy at 298.15 K (Hartree): -346.893469
Free energy at 298.15 K (Hartree): -346.937865
Heat capacity at 298.15 K (cal/mol K): 29.339
Atomization energy at 0 K (kcal/mol): -1592.312245117
Atomization energy at 298.15 K (kcal/mol): -1601.868579678
Atomization enthalpy at 298.15 K (kcal/mol): -1611.352750704
Atomization free energy at 298.15 K (kcal/mol): -1482.769881514