Molecule SMILES: ON=C1C2C3OC1C23
Rotational constants A, B, C (GHz): 5.33988, 1.71559, 1.52878
Dipole moment mu (Debye): 2.0959
Isotropic polarizability alpha (Bohr^3): 60.88
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 803.2722
Zero-point vibrational energy (Hartree): 0.095097
Internal energy at 0 K (Hartree): -398.469113
Internal energy at 298.15 K (Hartree): -398.462913
Enthalpy at 298.15 K (Hartree): -398.461968
Free energy at 298.15 K (Hartree): -398.499369
Heat capacity at 298.15 K (cal/mol K): 24.153
Atomization energy at 0 K (kcal/mol): -1268.113485321
Atomization energy at 298.15 K (kcal/mol): -1275.7772527381
Atomization enthalpy at 298.15 K (kcal/mol): -1282.888184726
Atomization free energy at 298.15 K (kcal/mol): -1179.834891692