Molecule SMILES: ON=C1CC2COC12
Rotational constants A, B, C (GHz): 5.21394, 1.45294, 1.28386
Dipole moment mu (Debye): 2.0856
Isotropic polarizability alpha (Bohr^3): 65.41
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 936.889
Zero-point vibrational energy (Hartree): 0.118715
Internal energy at 0 K (Hartree): -399.711969
Internal energy at 298.15 K (Hartree): -399.704975
Enthalpy at 298.15 K (Hartree): -399.704031
Free energy at 298.15 K (Hartree): -399.74345
Heat capacity at 298.15 K (cal/mol K): 26.179
Atomization energy at 0 K (kcal/mol): -1420.165191111
Atomization energy at 298.15 K (kcal/mol): -1429.10782187
Atomization enthalpy at 298.15 K (kcal/mol): -1437.405373377
Atomization free energy at 298.15 K (kcal/mol): -1319.284334235