Molecule SMILES: CC12CC3C4C1N4C23
Rotational constants A, B, C (GHz): 3.86186, 2.5497, 2.07774
Dipole moment mu (Debye): 1.9024
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 722.5637
Zero-point vibrational energy (Hartree): 0.143854
Internal energy at 0 K (Hartree): -326.645599
Internal energy at 298.15 K (Hartree): -326.639592
Enthalpy at 298.15 K (Hartree): -326.638648
Free energy at 298.15 K (Hartree): -326.675215
Heat capacity at 298.15 K (cal/mol K): 25.05
Atomization energy at 0 K (kcal/mol): -1651.5265043931
Atomization energy at 298.15 K (kcal/mol): -1662.8668470411
Atomization enthalpy at 298.15 K (kcal/mol): -1672.350390558
Atomization free energy at 298.15 K (kcal/mol): -1536.616428804