Molecule SMILES: COC1C(=N)OC1(C)C
Rotational constants A, B, C (GHz): 2.18048, 1.45927, 1.09109
Dipole moment mu (Debye): 2.0305
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1214.5714
Zero-point vibrational energy (Hartree): 0.168305
Internal energy at 0 K (Hartree): -440.285164
Internal energy at 298.15 K (Hartree): -440.27522
Enthalpy at 298.15 K (Hartree): -440.274275
Free energy at 298.15 K (Hartree): -440.319866
Heat capacity at 298.15 K (cal/mol K): 36.176
Atomization energy at 0 K (kcal/mol): -1875.31692159
Atomization energy at 298.15 K (kcal/mol): -1886.851792028
Atomization enthalpy at 298.15 K (kcal/mol): -1898.113068542
Atomization free energy at 298.15 K (kcal/mol): -1740.588229254