Molecule SMILES: CC(C)OC1CN(C1)C
Rotational constants A, B, C (GHz): 4.05102, 0.77332, 0.7379
Dipole moment mu (Debye): 1.5041
Isotropic polarizability alpha (Bohr^3): 88.16
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1704.474
Zero-point vibrational energy (Hartree): 0.214994
Internal energy at 0 K (Hartree): -405.5205
Internal energy at 298.15 K (Hartree): -405.509913
Enthalpy at 298.15 K (Hartree): -405.508969
Free energy at 298.15 K (Hartree): -405.556678
Heat capacity at 298.15 K (cal/mol K): 38.7
Atomization energy at 0 K (kcal/mol): -2158.9829925491
Atomization energy at 298.15 K (kcal/mol): -2173.669213185
Atomization enthalpy at 298.15 K (kcal/mol): -2187.303101228
Atomization free energy at 298.15 K (kcal/mol): -1998.694603625