Molecule SMILES: N=C1OCC11NC2CC12
Rotational constants A, B, C (GHz): 3.15757, 1.49602, 1.24121
Dipole moment mu (Debye): 3.5588
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1028.3708
Zero-point vibrational energy (Hartree): 0.137024
Internal energy at 0 K (Hartree): -417.945333
Internal energy at 298.15 K (Hartree): -417.937916
Enthalpy at 298.15 K (Hartree): -417.936972
Free energy at 298.15 K (Hartree): -417.97736
Heat capacity at 298.15 K (cal/mol K): 28.965
Atomization energy at 0 K (kcal/mol): -1650.484211944
Atomization energy at 298.15 K (kcal/mol): -1660.939139393
Atomization enthalpy at 298.15 K (kcal/mol): -1670.422055401
Atomization free energy at 298.15 K (kcal/mol): -1534.081292444