Molecule SMILES: CC12CN3C4C(C14)C23
Rotational constants A, B, C (GHz): 3.90444, 2.54907, 2.10605
Dipole moment mu (Debye): 1.7422
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 718.2891
Zero-point vibrational energy (Hartree): 0.143678
Internal energy at 0 K (Hartree): -326.633305
Internal energy at 298.15 K (Hartree): -326.62731
Enthalpy at 298.15 K (Hartree): -326.626366
Free energy at 298.15 K (Hartree): -326.662883
Heat capacity at 298.15 K (cal/mol K): 25.156
Atomization energy at 0 K (kcal/mol): -1643.811908747
Atomization energy at 298.15 K (kcal/mol): -1655.1597815031
Atomization enthalpy at 298.15 K (kcal/mol): -1664.64332502
Atomization free energy at 298.15 K (kcal/mol): -1528.8779878161