Molecule SMILES: CC1C2C3CC2C2C3N12
Rotational constants A, B, C (GHz): 3.35944, 1.79563, 1.61211
Dipole moment mu (Debye): 1.553
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0946
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 925.0959
Zero-point vibrational energy (Hartree): 0.174855
Internal energy at 0 K (Hartree): -365.990288
Internal energy at 298.15 K (Hartree): -365.983817
Enthalpy at 298.15 K (Hartree): -365.982873
Free energy at 298.15 K (Hartree): -366.020723
Heat capacity at 298.15 K (cal/mol K): 27.916
Atomization energy at 0 K (kcal/mol): -1963.6312832321
Atomization energy at 298.15 K (kcal/mol): -1977.3467474451
Atomization enthalpy at 298.15 K (kcal/mol): -1988.608651468
Atomization free energy at 298.15 K (kcal/mol): -1826.737057337