Molecule SMILES: CC1C2C3C2C2C3N12
Rotational constants A, B, C (GHz): 4.11518, 2.42395, 2.08159
Dipole moment mu (Debye): 1.4965
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 723.2651
Zero-point vibrational energy (Hartree): 0.144249
Internal energy at 0 K (Hartree): -326.670987
Internal energy at 298.15 K (Hartree): -326.66504
Enthalpy at 298.15 K (Hartree): -326.664095
Free energy at 298.15 K (Hartree): -326.700618
Heat capacity at 298.15 K (cal/mol K): 24.899
Atomization energy at 0 K (kcal/mol): -1667.4577028851
Atomization energy at 298.15 K (kcal/mol): -1678.835696073
Atomization enthalpy at 298.15 K (kcal/mol): -1688.318612081
Atomization free energy at 298.15 K (kcal/mol): -1552.5570399311