Molecule SMILES: ON=C1C2OC3CC2C13
Rotational constants A, B, C (GHz): 4.49876, 1.26725, 1.20586
Dipole moment mu (Debye): 1.8193
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1038.7948
Zero-point vibrational energy (Hartree): 0.125447
Internal energy at 0 K (Hartree): -437.78348
Internal energy at 298.15 K (Hartree): -437.776716
Enthalpy at 298.15 K (Hartree): -437.775771
Free energy at 298.15 K (Hartree): -437.814613
Heat capacity at 298.15 K (cal/mol K): 27.364
Atomization energy at 0 K (kcal/mol): -1561.190936262
Atomization energy at 298.15 K (kcal/mol): -1571.1670743441
Atomization enthalpy at 298.15 K (kcal/mol): -1580.056366838
Atomization free energy at 298.15 K (kcal/mol): -1450.964587849