Molecule SMILES: C1CC23C4C5C2C(C13)N45
Rotational constants A, B, C (GHz): 3.99773, 1.83095, 1.64132
Dipole moment mu (Debye): 1.9585
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 863.2591
Zero-point vibrational energy (Hartree): 0.15033
Internal energy at 0 K (Hartree): -364.684178
Internal energy at 298.15 K (Hartree): -364.678281
Enthalpy at 298.15 K (Hartree): -364.677336
Free energy at 298.15 K (Hartree): -364.713968
Heat capacity at 298.15 K (cal/mol K): 26.017
Atomization energy at 0 K (kcal/mol): -1771.887123156
Atomization energy at 298.15 K (kcal/mol): -1784.1856720471
Atomization enthalpy at 298.15 K (kcal/mol): -1794.260956551
Atomization free energy at 298.15 K (kcal/mol): -1647.9591157281