Molecule SMILES: CN(C)C12C3CC1OC23
Rotational constants A, B, C (GHz): 3.05524, 1.42877, 1.2147
Dipole moment mu (Debye): 2.0107
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1107.9857
Zero-point vibrational energy (Hartree): 0.170412
Internal energy at 0 K (Hartree): -403.061513
Internal energy at 298.15 K (Hartree): -403.053111
Enthalpy at 298.15 K (Hartree): -403.052167
Free energy at 298.15 K (Hartree): -403.094411
Heat capacity at 298.15 K (cal/mol K): 32.421
Atomization energy at 0 K (kcal/mol): -1871.649758994
Atomization energy at 298.15 K (kcal/mol): -1884.1528758191
Atomization enthalpy at 298.15 K (kcal/mol): -1895.414779842
Atomization free energy at 298.15 K (kcal/mol): -1736.045064094