Molecule SMILES: CC1OC11CN(C)C1
Rotational constants A, B, C (GHz): 5.01832, 1.25662, 1.15791
Dipole moment mu (Debye): 2.368
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1110.5445
Zero-point vibrational energy (Hartree): 0.163754
Internal energy at 0 K (Hartree): -365.01806
Internal energy at 298.15 K (Hartree): -365.009635
Enthalpy at 298.15 K (Hartree): -365.008691
Free energy at 298.15 K (Hartree): -365.050797
Heat capacity at 298.15 K (cal/mol K): 31.155
Atomization energy at 0 K (kcal/mol): -1748.230661365
Atomization energy at 298.15 K (kcal/mol): -1759.83016523
Atomization enthalpy at 298.15 K (kcal/mol): -1770.499700757
Atomization free energy at 298.15 K (kcal/mol): -1621.652055921