Molecule SMILES: CC12CC3C4C3N1C24
Rotational constants A, B, C (GHz): 4.40431, 2.35316, 1.98713
Dipole moment mu (Debye): 1.6807
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 735.7194
Zero-point vibrational energy (Hartree): 0.144053
Internal energy at 0 K (Hartree): -326.6756
Internal energy at 298.15 K (Hartree): -326.669532
Enthalpy at 298.15 K (Hartree): -326.668588
Free energy at 298.15 K (Hartree): -326.705261
Heat capacity at 298.15 K (cal/mol K): 25.325
Atomization energy at 0 K (kcal/mol): -1670.352401902
Atomization energy at 298.15 K (kcal/mol): -1681.6544665011
Atomization enthalpy at 298.15 K (kcal/mol): -1691.138010018
Atomization free energy at 298.15 K (kcal/mol): -1555.4705642181