Molecule SMILES: ON=C1C2C3C(O)C2C13
Rotational constants A, B, C (GHz): 6.38777, 0.95356, 0.9215
Dipole moment mu (Debye): 2.2455
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1242.2674
Zero-point vibrational energy (Hartree): 0.12362
Internal energy at 0 K (Hartree): -437.752028
Internal energy at 298.15 K (Hartree): -437.744363
Enthalpy at 298.15 K (Hartree): -437.743418
Free energy at 298.15 K (Hartree): -437.784104
Heat capacity at 298.15 K (cal/mol K): 29.732
Atomization energy at 0 K (kcal/mol): -1541.454523194
Atomization energy at 298.15 K (kcal/mol): -1550.865275667
Atomization enthalpy at 298.15 K (kcal/mol): -1559.754568161
Atomization free energy at 298.15 K (kcal/mol): -1431.819915768