Molecule SMILES: COC(=NC1COC1)N
Rotational constants A, B, C (GHz): 3.5011, 0.89838, 0.77533
Dipole moment mu (Debye): 2.9696
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1481.3463
Zero-point vibrational energy (Hartree): 0.158689
Internal energy at 0 K (Hartree): -456.322502
Internal energy at 298.15 K (Hartree): -456.31281
Enthalpy at 298.15 K (Hartree): -456.311866
Free energy at 298.15 K (Hartree): -456.358481
Heat capacity at 298.15 K (cal/mol K): 34.138
Atomization energy at 0 K (kcal/mol): -1750.142681288
Atomization energy at 298.15 K (kcal/mol): -1760.9465037411
Atomization enthalpy at 298.15 K (kcal/mol): -1771.615411759
Atomization free energy at 298.15 K (kcal/mol): -1622.5926919121