Molecule SMILES: CC(C)c1coc(n1)N
Rotational constants A, B, C (GHz): 3.86007, 1.03061, 0.86237
Dipole moment mu (Debye): 1.5856
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1370.3356
Zero-point vibrational energy (Hartree): 0.159666
Internal energy at 0 K (Hartree): -419.25635
Internal energy at 298.15 K (Hartree): -419.247218
Enthalpy at 298.15 K (Hartree): -419.246274
Free energy at 298.15 K (Hartree): -419.290221
Heat capacity at 298.15 K (cal/mol K): 34.339
Atomization energy at 0 K (kcal/mol): -1845.3075586831
Atomization energy at 298.15 K (kcal/mol): -1856.463413685
Atomization enthalpy at 298.15 K (kcal/mol): -1867.1323217031
Atomization free energy at 298.15 K (kcal/mol): -1716.690804007