Molecule SMILES: N=C1OC23CN(CC2)C13
Rotational constants A, B, C (GHz): 3.46515, 1.50281, 1.46084
Dipole moment mu (Debye): 2.4692
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 954.21
Zero-point vibrational energy (Hartree): 0.13758
Internal energy at 0 K (Hartree): -417.867404
Internal energy at 298.15 K (Hartree): -417.860674
Enthalpy at 298.15 K (Hartree): -417.85973
Free energy at 298.15 K (Hartree): -417.898292
Heat capacity at 298.15 K (cal/mol K): 27.854
Atomization energy at 0 K (kcal/mol): -1601.583063083
Atomization energy at 298.15 K (kcal/mol): -1612.469089215
Atomization enthalpy at 298.15 K (kcal/mol): -1621.952005223
Atomization free energy at 298.15 K (kcal/mol): -1484.465410832