Molecule SMILES: CC1CN2C=NC(C)=C12
Rotational constants A, B, C (GHz): 2.66116, 1.53919, 1.04306
Dipole moment mu (Debye): 3.7892
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1178.5376
Zero-point vibrational energy (Hartree): 0.160589
Internal energy at 0 K (Hartree): -382.085728
Internal energy at 298.15 K (Hartree): -382.07717
Enthalpy at 298.15 K (Hartree): -382.076226
Free energy at 298.15 K (Hartree): -382.119296
Heat capacity at 298.15 K (cal/mol K): 31.479
Atomization energy at 0 K (kcal/mol): -1874.916570848
Atomization energy at 298.15 K (kcal/mol): -1886.4332435251
Atomization enthalpy at 298.15 K (kcal/mol): -1897.102151543
Atomization free energy at 298.15 K (kcal/mol): -1746.365704617