Molecule SMILES: c1coc(n1)CCC=O
Rotational constants A, B, C (GHz): 6.76301, 0.70327, 0.65263
Dipole moment mu (Debye): 3.3482
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1618.0809
Zero-point vibrational energy (Hartree): 0.123885
Internal energy at 0 K (Hartree): -437.928267
Internal energy at 298.15 K (Hartree): -437.919857
Enthalpy at 298.15 K (Hartree): -437.918913
Free energy at 298.15 K (Hartree): -437.96343
Heat capacity at 298.15 K (cal/mol K): 28.937
Atomization energy at 0 K (kcal/mol): -1652.0460818451
Atomization energy at 298.15 K (kcal/mol): -1660.989340113
Atomization enthalpy at 298.15 K (kcal/mol): -1669.879260116
Atomization free energy at 298.15 K (kcal/mol): -1544.3485947021