Molecule SMILES: COC1CC2OC(=N)C12
Rotational constants A, B, C (GHz): 2.77179, 1.41293, 1.10147
Dipole moment mu (Debye): 3.6176
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1139.5911
Zero-point vibrational energy (Hartree): 0.147435
Internal energy at 0 K (Hartree): -439.052751
Internal energy at 298.15 K (Hartree): -439.044515
Enthalpy at 298.15 K (Hartree): -439.04357
Free energy at 298.15 K (Hartree): -439.086047
Heat capacity at 298.15 K (cal/mol K): 30.65
Atomization energy at 0 K (kcal/mol): -1729.8182922871
Atomization energy at 298.15 K (kcal/mol): -1740.647842609
Atomization enthalpy at 298.15 K (kcal/mol): -1750.723127113
Atomization free energy at 298.15 K (kcal/mol): -1607.5782840691