Molecule SMILES: CC1(C)COC(=N)O1
Rotational constants A, B, C (GHz): 3.76847, 1.66446, 1.55603
Dipole moment mu (Debye): 4.3796
Isotropic polarizability alpha (Bohr^3): 65.55
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 903.2987
Zero-point vibrational energy (Hartree): 0.141887
Internal energy at 0 K (Hartree): -401.035194
Internal energy at 298.15 K (Hartree): -401.027358
Enthalpy at 298.15 K (Hartree): -401.026414
Free energy at 298.15 K (Hartree): -401.06718
Heat capacity at 298.15 K (cal/mol K): 29.428
Atomization energy at 0 K (kcal/mol): -1622.6491677221
Atomization energy at 298.15 K (kcal/mol): -1632.840541391
Atomization enthalpy at 298.15 K (kcal/mol): -1642.324084908
Atomization free energy at 298.15 K (kcal/mol): -1508.714241119