Molecule SMILES: COC(C)C1COC=N1
Rotational constants A, B, C (GHz): 3.25384, 1.07727, 0.87025
Dipole moment mu (Debye): 1.3574
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1354.9591
Zero-point vibrational energy (Hartree): 0.170634
Internal energy at 0 K (Hartree): -440.291218
Internal energy at 298.15 K (Hartree): -440.281801
Enthalpy at 298.15 K (Hartree): -440.280857
Free energy at 298.15 K (Hartree): -440.326258
Heat capacity at 298.15 K (cal/mol K): 33.514
Atomization energy at 0 K (kcal/mol): -1879.1158610761
Atomization energy at 298.15 K (kcal/mol): -1890.9814287571
Atomization enthalpy at 298.15 K (kcal/mol): -1902.24333278
Atomization free energy at 298.15 K (kcal/mol): -1744.599266782