Molecule SMILES: C1CC23C1C1C4C(C21)N34
Rotational constants A, B, C (GHz): 3.92714, 1.87001, 1.65765
Dipole moment mu (Debye): 1.7224
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 858.1644
Zero-point vibrational energy (Hartree): 0.150219
Internal energy at 0 K (Hartree): -364.683743
Internal energy at 298.15 K (Hartree): -364.677861
Enthalpy at 298.15 K (Hartree): -364.676917
Free energy at 298.15 K (Hartree): -364.713503
Heat capacity at 298.15 K (cal/mol K): 26.044
Atomization energy at 0 K (kcal/mol): -1771.6141567411
Atomization energy at 298.15 K (kcal/mol): -1783.9221182671
Atomization enthalpy at 298.15 K (kcal/mol): -1793.99803028
Atomization free energy at 298.15 K (kcal/mol): -1647.6673240431