Molecule SMILES: O=C1OC=NCC2CC12
Rotational constants A, B, C (GHz): 2.50997, 1.83226, 1.29208
Dipole moment mu (Debye): 3.0426
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 976.1217
Zero-point vibrational energy (Hartree): 0.125953
Internal energy at 0 K (Hartree): -437.906177
Internal energy at 298.15 K (Hartree): -437.898842
Enthalpy at 298.15 K (Hartree): -437.897898
Free energy at 298.15 K (Hartree): -437.938283
Heat capacity at 298.15 K (cal/mol K): 27.863
Atomization energy at 0 K (kcal/mol): -1638.184408035
Atomization energy at 298.15 K (kcal/mol): -1647.802238478
Atomization enthalpy at 298.15 K (kcal/mol): -1656.692158481
Atomization free energy at 298.15 K (kcal/mol): -1528.568625879