Molecule SMILES: COC12CN(C1)C2
Rotational constants A, B, C (GHz): 5.66943, 2.13918, 2.06663
Dipole moment mu (Debye): 1.7476
Isotropic polarizability alpha (Bohr^3): 60.99
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 701.4155
Zero-point vibrational energy (Hartree): 0.137544
Internal energy at 0 K (Hartree): -325.687098
Internal energy at 298.15 K (Hartree): -325.680635
Enthalpy at 298.15 K (Hartree): -325.679691
Free energy at 298.15 K (Hartree): -325.717535
Heat capacity at 298.15 K (cal/mol K): 24.235
Atomization energy at 0 K (kcal/mol): -1444.739698569
Atomization energy at 298.15 K (kcal/mol): -1454.904089351
Atomization enthalpy at 298.15 K (kcal/mol): -1463.795264372
Atomization free energy at 298.15 K (kcal/mol): -1339.215902602