Molecule SMILES: CNC1=NCC2(C)OC12
Rotational constants A, B, C (GHz): 4.26145, 1.07548, 0.95848
Dipole moment mu (Debye): 2.2843
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1290.7067
Zero-point vibrational energy (Hartree): 0.159184
Internal energy at 0 K (Hartree): -419.206946
Internal energy at 298.15 K (Hartree): -419.19799
Enthalpy at 298.15 K (Hartree): -419.197046
Free energy at 298.15 K (Hartree): -419.240395
Heat capacity at 298.15 K (cal/mol K): 33.348
Atomization energy at 0 K (kcal/mol): -1814.306104047
Atomization energy at 298.15 K (kcal/mol): -1825.572400633
Atomization enthalpy at 298.15 K (kcal/mol): -1836.241308651
Atomization free energy at 298.15 K (kcal/mol): -1685.424540573