Molecule SMILES: C1NC1C12COC1CN2
Rotational constants A, B, C (GHz): 3.21165, 1.35158, 1.15869
Dipole moment mu (Debye): 2.1784
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1111.8829
Zero-point vibrational energy (Hartree): 0.160993
Internal energy at 0 K (Hartree): -419.122888
Internal energy at 298.15 K (Hartree): -419.115041
Enthalpy at 298.15 K (Hartree): -419.114097
Free energy at 298.15 K (Hartree): -419.155587
Heat capacity at 298.15 K (cal/mol K): 30.229
Atomization energy at 0 K (kcal/mol): -1761.558952525
Atomization energy at 298.15 K (kcal/mol): -1773.5211565921
Atomization enthalpy at 298.15 K (kcal/mol): -1784.19006461
Atomization free energy at 298.15 K (kcal/mol): -1632.206757301