Molecule SMILES: CC(=NO)C1OC1(C)C
Rotational constants A, B, C (GHz): 3.2497, 0.93164, 0.87049
Dipole moment mu (Debye): 1.4576
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1430.5492
Zero-point vibrational energy (Hartree): 0.166854
Internal energy at 0 K (Hartree): -440.239211
Internal energy at 298.15 K (Hartree): -440.228837
Enthalpy at 298.15 K (Hartree): -440.227893
Free energy at 298.15 K (Hartree): -440.274416
Heat capacity at 298.15 K (cal/mol K): 37.986
Atomization energy at 0 K (kcal/mol): -1846.481000513
Atomization energy at 298.15 K (kcal/mol): -1857.746042081
Atomization enthalpy at 298.15 K (kcal/mol): -1869.007946104
Atomization free energy at 298.15 K (kcal/mol): -1712.067945204