Molecule SMILES: CC(C)C(=NO)COC
Rotational constants A, B, C (GHz): 1.96804, 1.24634, 0.90617
Dipole moment mu (Debye): 0.8282
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1400.3264
Zero-point vibrational energy (Hartree): 0.191011
Internal energy at 0 K (Hartree): -441.436297
Internal energy at 298.15 K (Hartree): -441.425128
Enthalpy at 298.15 K (Hartree): -441.424183
Free energy at 298.15 K (Hartree): -441.473379
Heat capacity at 298.15 K (cal/mol K): 39.663
Atomization energy at 0 K (kcal/mol): -1969.8116193731
Atomization energy at 298.15 K (kcal/mol): -1982.354896774
Atomization enthalpy at 298.15 K (kcal/mol): -1994.802165298
Atomization free energy at 298.15 K (kcal/mol): -1823.2054366851