Molecule SMILES: COC1=NCC2CN12
Rotational constants A, B, C (GHz): 4.67769, 1.73613, 1.39671
Dipole moment mu (Debye): 1.1201
Isotropic polarizability alpha (Bohr^3): 65.51
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 897.5771
Zero-point vibrational energy (Hartree): 0.13237
Internal energy at 0 K (Hartree): -379.905188
Internal energy at 298.15 K (Hartree): -379.89818
Enthalpy at 298.15 K (Hartree): -379.897236
Free energy at 298.15 K (Hartree): -379.936413
Heat capacity at 298.15 K (cal/mol K): 26.054
Atomization energy at 0 K (kcal/mol): -1529.140914087
Atomization energy at 298.15 K (kcal/mol): -1538.9633124641
Atomization enthalpy at 298.15 K (kcal/mol): -1547.853859976
Atomization free energy at 298.15 K (kcal/mol): -1421.3618507741