Molecule SMILES: CCCOC=O
Rotational constants A, B, C (GHz): 15.46437, 1.39898, 1.37994
Dipole moment mu (Debye): 4.1439
Isotropic polarizability alpha (Bohr^3): 51.52
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 860.792
Zero-point vibrational energy (Hartree): 0.118294
Internal energy at 0 K (Hartree): -307.596472
Internal energy at 298.15 K (Hartree): -307.589259
Enthalpy at 298.15 K (Hartree): -307.588314
Free energy at 298.15 K (Hartree): -307.62831
Heat capacity at 298.15 K (cal/mol K): 23.614
Atomization energy at 0 K (kcal/mol): -1303.990057378
Atomization energy at 298.15 K (kcal/mol): -1311.9060834131
Atomization enthalpy at 298.15 K (kcal/mol): -1319.611266424
Atomization free energy at 298.15 K (kcal/mol): -1215.210084058