Molecule SMILES: COC1=NCC(C)(C)N1
Rotational constants A, B, C (GHz): 3.672, 1.02774, 0.98389
Dipole moment mu (Debye): 1.568
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1337.7899
Zero-point vibrational energy (Hartree): 0.182441
Internal energy at 0 K (Hartree): -420.435257
Internal energy at 298.15 K (Hartree): -420.425654
Enthalpy at 298.15 K (Hartree): -420.42471
Free energy at 298.15 K (Hartree): -420.469388
Heat capacity at 298.15 K (cal/mol K): 35.892
Atomization energy at 0 K (kcal/mol): -1957.230691432
Atomization energy at 298.15 K (kcal/mol): -1969.8680951831
Atomization enthalpy at 298.15 K (kcal/mol): -1981.722995211
Atomization free energy at 298.15 K (kcal/mol): -1815.406127324