Molecule SMILES: CC1=CN=C2C3CC3N12
Rotational constants A, B, C (GHz): 3.22106, 1.684, 1.24944
Dipole moment mu (Debye): 3.6135
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1010.7207
Zero-point vibrational energy (Hartree): 0.137924
Internal energy at 0 K (Hartree): -380.845725
Internal energy at 298.15 K (Hartree): -380.838512
Enthalpy at 298.15 K (Hartree): -380.837568
Free energy at 298.15 K (Hartree): -380.877356
Heat capacity at 298.15 K (cal/mol K): 28.045
Atomization energy at 0 K (kcal/mol): -1724.655148235
Atomization energy at 298.15 K (kcal/mol): -1735.238715029
Atomization enthalpy at 298.15 K (kcal/mol): -1744.721631037
Atomization free energy at 298.15 K (kcal/mol): -1608.2597588431