Molecule SMILES: CC1C(C)C2=CN=CN12
Rotational constants A, B, C (GHz): 3.00906, 1.48512, 1.09358
Dipole moment mu (Debye): 4.3107
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0433
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1134.4767
Zero-point vibrational energy (Hartree): 0.161076
Internal energy at 0 K (Hartree): -382.082937
Internal energy at 298.15 K (Hartree): -382.074721
Enthalpy at 298.15 K (Hartree): -382.073777
Free energy at 298.15 K (Hartree): -382.115808
Heat capacity at 298.15 K (cal/mol K): 31.081
Atomization energy at 0 K (kcal/mol): -1873.1651932291
Atomization energy at 298.15 K (kcal/mol): -1884.8964739841
Atomization enthalpy at 298.15 K (kcal/mol): -1895.565382002
Atomization free energy at 298.15 K (kcal/mol): -1744.1769532251