Molecule SMILES: CC12CC1N1C=CN=C21
Rotational constants A, B, C (GHz): 3.82469, 1.5281, 1.27477
Dipole moment mu (Debye): 3.3663
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1007.557
Zero-point vibrational energy (Hartree): 0.13797
Internal energy at 0 K (Hartree): -380.844939
Internal energy at 298.15 K (Hartree): -380.837808
Enthalpy at 298.15 K (Hartree): -380.836864
Free energy at 298.15 K (Hartree): -380.876265
Heat capacity at 298.15 K (cal/mol K): 28.166
Atomization energy at 0 K (kcal/mol): -1724.161926161
Atomization energy at 298.15 K (kcal/mol): -1734.7969486931
Atomization enthalpy at 298.15 K (kcal/mol): -1744.279864701
Atomization free energy at 298.15 K (kcal/mol): -1607.575146524