Molecule SMILES: CC12CC1N1C=NC=C21
Rotational constants A, B, C (GHz): 3.89913, 1.46649, 1.2259
Dipole moment mu (Debye): 4.0737
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1029.539
Zero-point vibrational energy (Hartree): 0.138046
Internal energy at 0 K (Hartree): -380.843198
Internal energy at 298.15 K (Hartree): -380.83603
Enthalpy at 298.15 K (Hartree): -380.835085
Free energy at 298.15 K (Hartree): -380.874659
Heat capacity at 298.15 K (cal/mol K): 28.169
Atomization energy at 0 K (kcal/mol): -1723.069432992
Atomization energy at 298.15 K (kcal/mol): -1733.681237691
Atomization enthalpy at 298.15 K (kcal/mol): -1743.16352619
Atomization free energy at 298.15 K (kcal/mol): -1606.5673670701