Molecule SMILES: C1CC23CCC4C2N4C13
Rotational constants A, B, C (GHz): 3.20105, 1.87695, 1.50197
Dipole moment mu (Debye): 1.778
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 939.9096
Zero-point vibrational energy (Hartree): 0.174383
Internal energy at 0 K (Hartree): -365.959558
Internal energy at 298.15 K (Hartree): -365.952951
Enthalpy at 298.15 K (Hartree): -365.952007
Free energy at 298.15 K (Hartree): -365.990051
Heat capacity at 298.15 K (cal/mol K): 28.434
Atomization energy at 0 K (kcal/mol): -1944.3479316621
Atomization energy at 298.15 K (kcal/mol): -1957.9780546511
Atomization enthalpy at 298.15 K (kcal/mol): -1969.239958674
Atomization free energy at 298.15 K (kcal/mol): -1807.4901012891