Molecule SMILES: CC12C3N4C1C2(C)C34C
Rotational constants A, B, C (GHz): 2.58293, 1.69453, 1.32614
Dipole moment mu (Debye): 2.1153
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.1992
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1070.5285
Zero-point vibrational energy (Hartree): 0.16871
Internal energy at 0 K (Hartree): -365.911259
Internal energy at 298.15 K (Hartree): -365.902365
Enthalpy at 298.15 K (Hartree): -365.901421
Free energy at 298.15 K (Hartree): -365.944121
Heat capacity at 298.15 K (cal/mol K): 34.106
Atomization energy at 0 K (kcal/mol): -1914.039874471
Atomization energy at 298.15 K (kcal/mol): -1926.234884377
Atomization enthalpy at 298.15 K (kcal/mol): -1937.4967884
Atomization free energy at 298.15 K (kcal/mol): -1778.668612919