Molecule SMILES: C1CC23CC4C(C2)N4C13
Rotational constants A, B, C (GHz): 3.22649, 1.8448, 1.71648
Dipole moment mu (Debye): 1.6629
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 897.0684
Zero-point vibrational energy (Hartree): 0.175641
Internal energy at 0 K (Hartree): -365.967214
Internal energy at 298.15 K (Hartree): -365.961094
Enthalpy at 298.15 K (Hartree): -365.960149
Free energy at 298.15 K (Hartree): -365.99714
Heat capacity at 298.15 K (cal/mol K): 27.496
Atomization energy at 0 K (kcal/mol): -1949.1521405661
Atomization energy at 298.15 K (kcal/mol): -1963.0878604381
Atomization enthalpy at 298.15 K (kcal/mol): -1974.349136952
Atomization free energy at 298.15 K (kcal/mol): -1811.9385125901