Molecule SMILES: CCC(=O)OC
Rotational constants A, B, C (GHz): 9.53439, 2.13951, 1.80586
Dipole moment mu (Debye): 1.6323
Isotropic polarizability alpha (Bohr^3): 50.2
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 694.4729
Zero-point vibrational energy (Hartree): 0.118017
Internal energy at 0 K (Hartree): -307.61045
Internal energy at 298.15 K (Hartree): -307.602997
Enthalpy at 298.15 K (Hartree): -307.602053
Free energy at 298.15 K (Hartree): -307.642398
Heat capacity at 298.15 K (cal/mol K): 24.367
Atomization energy at 0 K (kcal/mol): -1312.76137818
Atomization energy at 298.15 K (kcal/mol): -1320.526802055
Atomization enthalpy at 298.15 K (kcal/mol): -1328.232612575
Atomization free energy at 298.15 K (kcal/mol): -1224.05043085