Molecule SMILES: C1CC23C4C5C(N24)C35O1
Rotational constants A, B, C (GHz): 3.62088, 1.94878, 1.58478
Dipole moment mu (Debye): 1.275
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 847.0629
Zero-point vibrational energy (Hartree): 0.125567
Internal energy at 0 K (Hartree): -400.592566
Internal energy at 298.15 K (Hartree): -400.586409
Enthalpy at 298.15 K (Hartree): -400.585465
Free energy at 298.15 K (Hartree): -400.62286
Heat capacity at 298.15 K (cal/mol K): 25.619
Atomization energy at 0 K (kcal/mol): -1578.066535799
Atomization energy at 298.15 K (kcal/mol): -1588.4241993531
Atomization enthalpy at 298.15 K (kcal/mol): -1597.314119356
Atomization free energy at 298.15 K (kcal/mol): -1467.5697310071