Molecule SMILES: C1CC23CCN4C2C1C34
Rotational constants A, B, C (GHz): 3.60498, 1.84669, 1.46265
Dipole moment mu (Debye): 1.6335
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0926
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 938.2524
Zero-point vibrational energy (Hartree): 0.17535
Internal energy at 0 K (Hartree): -365.9674
Internal energy at 298.15 K (Hartree): -365.961126
Enthalpy at 298.15 K (Hartree): -365.960182
Free energy at 298.15 K (Hartree): -365.997601
Heat capacity at 298.15 K (cal/mol K): 27.343
Atomization energy at 0 K (kcal/mol): -1949.26885724
Atomization energy at 298.15 K (kcal/mol): -1963.107940726
Atomization enthalpy at 298.15 K (kcal/mol): -1974.369844749
Atomization free energy at 298.15 K (kcal/mol): -1812.227794239