Molecule SMILES: CN(C)Cc1cocn1
Rotational constants A, B, C (GHz): 4.35715, 0.90413, 0.85558
Dipole moment mu (Debye): 1.1433
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1410.0742
Zero-point vibrational energy (Hartree): 0.159848
Internal energy at 0 K (Hartree): -419.220592
Internal energy at 298.15 K (Hartree): -419.211828
Enthalpy at 298.15 K (Hartree): -419.210884
Free energy at 298.15 K (Hartree): -419.2547
Heat capacity at 298.15 K (cal/mol K): 31.977
Atomization energy at 0 K (kcal/mol): -1822.8690918611
Atomization energy at 298.15 K (kcal/mol): -1834.2558701751
Atomization enthalpy at 298.15 K (kcal/mol): -1844.924778193
Atomization free energy at 298.15 K (kcal/mol): -1694.401056818