Molecule SMILES: CCC12C3CC4C1N4C23
Rotational constants A, B, C (GHz): 3.30576, 1.41167, 1.36211
Dipole moment mu (Debye): 1.9026
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1062.2706
Zero-point vibrational energy (Hartree): 0.17261
Internal energy at 0 K (Hartree): -365.963291
Internal energy at 298.15 K (Hartree): -365.955806
Enthalpy at 298.15 K (Hartree): -365.954862
Free energy at 298.15 K (Hartree): -365.995321
Heat capacity at 298.15 K (cal/mol K): 30.115
Atomization energy at 0 K (kcal/mol): -1946.6904227591
Atomization energy at 298.15 K (kcal/mol): -1959.7695928461
Atomization enthalpy at 298.15 K (kcal/mol): -1971.031496869
Atomization free energy at 298.15 K (kcal/mol): -1810.7970737191