Molecule SMILES: C1C2OC11CC3NC3C21
Rotational constants A, B, C (GHz): 3.53821, 1.67976, 1.52941
Dipole moment mu (Debye): 2.9536
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 911.663
Zero-point vibrational energy (Hartree): 0.150174
Internal energy at 0 K (Hartree): -401.827449
Internal energy at 298.15 K (Hartree): -401.821171
Enthalpy at 298.15 K (Hartree): -401.820227
Free energy at 298.15 K (Hartree): -401.857625
Heat capacity at 298.15 K (cal/mol K): 27.336
Atomization energy at 0 K (kcal/mol): -1725.1151123321
Atomization energy at 298.15 K (kcal/mol): -1737.173952785
Atomization enthalpy at 298.15 K (kcal/mol): -1747.249864798
Atomization free energy at 298.15 K (kcal/mol): -1601.173299706