Molecule SMILES: CC1OCCC2NC12
Rotational constants A, B, C (GHz): 3.09041, 2.22689, 1.49781
Dipole moment mu (Debye): 2.4812
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 891.0342
Zero-point vibrational energy (Hartree): 0.167716
Internal energy at 0 K (Hartree): -365.047162
Internal energy at 298.15 K (Hartree): -365.03991
Enthalpy at 298.15 K (Hartree): -365.038966
Free energy at 298.15 K (Hartree): -365.078355
Heat capacity at 298.15 K (cal/mol K): 28.622
Atomization energy at 0 K (kcal/mol): -1766.4924282831
Atomization energy at 298.15 K (kcal/mol): -1778.828000205
Atomization enthalpy at 298.15 K (kcal/mol): -1789.497535732
Atomization free energy at 298.15 K (kcal/mol): -1638.944948943