Molecule SMILES: N=COC1CC2NC12
Rotational constants A, B, C (GHz): 6.21152, 1.16841, 1.09741
Dipole moment mu (Debye): 4.7762
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1083.8738
Zero-point vibrational energy (Hartree): 0.130962
Internal energy at 0 K (Hartree): -379.861482
Internal energy at 298.15 K (Hartree): -379.854076
Enthalpy at 298.15 K (Hartree): -379.853132
Free energy at 298.15 K (Hartree): -379.894362
Heat capacity at 298.15 K (cal/mol K): 26.856
Atomization energy at 0 K (kcal/mol): -1501.7150057331
Atomization energy at 298.15 K (kcal/mol): -1511.287655528
Atomization enthalpy at 298.15 K (kcal/mol): -1520.17820304
Atomization free energy at 298.15 K (kcal/mol): -1394.974469815