Molecule SMILES: CC1OC23CN(C2C)C13
Rotational constants A, B, C (GHz): 2.86225, 1.47315, 1.28135
Dipole moment mu (Debye): 0.4875
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1093.3448
Zero-point vibrational energy (Hartree): 0.169834
Internal energy at 0 K (Hartree): -402.975067
Internal energy at 298.15 K (Hartree): -402.966742
Enthalpy at 298.15 K (Hartree): -402.965798
Free energy at 298.15 K (Hartree): -403.007462
Heat capacity at 298.15 K (cal/mol K): 32.99
Atomization energy at 0 K (kcal/mol): -1817.4041159801
Atomization energy at 298.15 K (kcal/mol): -1829.955550998
Atomization enthalpy at 298.15 K (kcal/mol): -1841.217455021
Atomization free energy at 298.15 K (kcal/mol): -1681.483784053