Molecule SMILES: COC1C(=N)OC11CC1
Rotational constants A, B, C (GHz): 2.39869, 1.49694, 1.02441
Dipole moment mu (Debye): 1.7766
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1188.2968
Zero-point vibrational energy (Hartree): 0.146133
Internal energy at 0 K (Hartree): -439.049983
Internal energy at 298.15 K (Hartree): -439.041175
Enthalpy at 298.15 K (Hartree): -439.040231
Free energy at 298.15 K (Hartree): -439.083743
Heat capacity at 298.15 K (cal/mol K): 32.392
Atomization energy at 0 K (kcal/mol): -1728.081347375
Atomization energy at 298.15 K (kcal/mol): -1738.551962549
Atomization enthalpy at 298.15 K (kcal/mol): -1748.627874562
Atomization free energy at 298.15 K (kcal/mol): -1606.1325033331