Molecule SMILES: CC(=NO)COCCO
Rotational constants A, B, C (GHz): 2.43896, 1.08517, 0.79664
Dipole moment mu (Debye): 2.9286
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1453.6995
Zero-point vibrational energy (Hartree): 0.167851
Internal energy at 0 K (Hartree): -477.367583
Internal energy at 298.15 K (Hartree): -477.357036
Enthalpy at 298.15 K (Hartree): -477.356092
Free energy at 298.15 K (Hartree): -477.403974
Heat capacity at 298.15 K (cal/mol K): 37.259
Atomization energy at 0 K (kcal/mol): -1790.3597330981
Atomization energy at 298.15 K (kcal/mol): -1801.5155881001
Atomization enthalpy at 298.15 K (kcal/mol): -1812.777492123
Atomization free energy at 298.15 K (kcal/mol): -1656.434879791