Molecule SMILES: C1CC2C3C4C(C13)N24
Rotational constants A, B, C (GHz): 4.09496, 2.64518, 2.27543
Dipole moment mu (Debye): 1.725
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 681.9402
Zero-point vibrational energy (Hartree): 0.146097
Internal energy at 0 K (Hartree): -326.673179
Internal energy at 298.15 K (Hartree): -326.667792
Enthalpy at 298.15 K (Hartree): -326.666848
Free energy at 298.15 K (Hartree): -326.702322
Heat capacity at 298.15 K (cal/mol K): 23.024
Atomization energy at 0 K (kcal/mol): -1668.8332026131
Atomization energy at 298.15 K (kcal/mol): -1680.5626008411
Atomization enthalpy at 298.15 K (kcal/mol): -1690.046144358
Atomization free energy at 298.15 K (kcal/mol): -1553.626315267