Molecule SMILES: CC1C2C3C2C2(C)C3N12
Rotational constants A, B, C (GHz): 3.17332, 1.65313, 1.40666
Dipole moment mu (Debye): 1.3799
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1014.329
Zero-point vibrational energy (Hartree): 0.17166
Internal energy at 0 K (Hartree): -365.968968
Internal energy at 298.15 K (Hartree): -365.961334
Enthalpy at 298.15 K (Hartree): -365.960389
Free energy at 298.15 K (Hartree): -366.000526
Heat capacity at 298.15 K (cal/mol K): 31.172
Atomization energy at 0 K (kcal/mol): -1950.2527913521
Atomization energy at 298.15 K (kcal/mol): -1963.2384625981
Atomization enthalpy at 298.15 K (kcal/mol): -1974.499739112
Atomization free energy at 298.15 K (kcal/mol): -1814.0632580641