Molecule SMILES: CC1OC(=N)OC11CC1
Rotational constants A, B, C (GHz): 2.58287, 1.58227, 1.16222
Dipole moment mu (Debye): 4.3318
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1095.612
Zero-point vibrational energy (Hartree): 0.147547
Internal energy at 0 K (Hartree): -439.098317
Internal energy at 298.15 K (Hartree): -439.090159
Enthalpy at 298.15 K (Hartree): -439.089215
Free energy at 298.15 K (Hartree): -439.131175
Heat capacity at 298.15 K (cal/mol K): 31.343
Atomization energy at 0 K (kcal/mol): -1758.411367381
Atomization energy at 298.15 K (kcal/mol): -1769.2898634051
Atomization enthalpy at 298.15 K (kcal/mol): -1779.3657754181
Atomization free energy at 298.15 K (kcal/mol): -1635.896510221