Molecule SMILES: CC1OC2=NC(C)CC12
Rotational constants A, B, C (GHz): 3.3828, 1.21998, 1.09787
Dipole moment mu (Debye): 3.6253
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1201.518
Zero-point vibrational energy (Hartree): 0.171474
Internal energy at 0 K (Hartree): -403.141552
Internal energy at 298.15 K (Hartree): -403.133219
Enthalpy at 298.15 K (Hartree): -403.132275
Free energy at 298.15 K (Hartree): -403.174289
Heat capacity at 298.15 K (cal/mol K): 32.446
Atomization energy at 0 K (kcal/mol): -1921.874951845
Atomization energy at 298.15 K (kcal/mol): -1934.421366791
Atomization enthalpy at 298.15 K (kcal/mol): -1945.683270814
Atomization free energy at 298.15 K (kcal/mol): -1786.169227996