Molecule SMILES: CC12CC1C1=NC=CN21
Rotational constants A, B, C (GHz): 3.78022, 1.5578, 1.28509
Dipole moment mu (Debye): 3.8426
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 997.2635
Zero-point vibrational energy (Hartree): 0.137908
Internal energy at 0 K (Hartree): -380.846923
Internal energy at 298.15 K (Hartree): -380.839824
Enthalpy at 298.15 K (Hartree): -380.83888
Free energy at 298.15 K (Hartree): -380.878186
Heat capacity at 298.15 K (cal/mol K): 28.192
Atomization energy at 0 K (kcal/mol): -1725.406904017
Atomization energy at 298.15 K (kcal/mol): -1736.0620068371
Atomization enthalpy at 298.15 K (kcal/mol): -1745.544922845
Atomization free energy at 298.15 K (kcal/mol): -1608.7805913131