Molecule SMILES: ON=C1CCC2NC12
Rotational constants A, B, C (GHz): 4.53514, 1.58602, 1.30265
Dipole moment mu (Debye): 1.7299
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 929.1474
Zero-point vibrational energy (Hartree): 0.132158
Internal energy at 0 K (Hartree): -379.867929
Internal energy at 298.15 K (Hartree): -379.860969
Enthalpy at 298.15 K (Hartree): -379.860025
Free energy at 298.15 K (Hartree): -379.899011
Heat capacity at 298.15 K (cal/mol K): 27.096
Atomization energy at 0 K (kcal/mol): -1505.760556256
Atomization energy at 298.15 K (kcal/mol): -1515.6130750651
Atomization enthalpy at 298.15 K (kcal/mol): -1524.503622577
Atomization free energy at 298.15 K (kcal/mol): -1397.891759156