Molecule SMILES: C1N2CC11OC=NCC21
Rotational constants A, B, C (GHz): 3.32986, 1.7975, 1.43771
Dipole moment mu (Debye): 1.0135
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 911.4105
Zero-point vibrational energy (Hartree): 0.13956
Internal energy at 0 K (Hartree): -417.924984
Internal energy at 298.15 K (Hartree): -417.918679
Enthalpy at 298.15 K (Hartree): -417.917735
Free energy at 298.15 K (Hartree): -417.955525
Heat capacity at 298.15 K (cal/mol K): 26.206
Atomization energy at 0 K (kcal/mol): -1637.715031303
Atomization energy at 298.15 K (kcal/mol): -1648.86774876
Atomization enthalpy at 298.15 K (kcal/mol): -1658.350664768
Atomization free energy at 298.15 K (kcal/mol): -1520.379633429