Molecule SMILES: C1CC1C12C3C4C3N1C24
Rotational constants A, B, C (GHz): 4.33848, 1.28929, 1.26563
Dipole moment mu (Debye): 1.8176
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1057.2774
Zero-point vibrational energy (Hartree): 0.147938
Internal energy at 0 K (Hartree): -364.670614
Internal energy at 298.15 K (Hartree): -364.663522
Enthalpy at 298.15 K (Hartree): -364.662577
Free energy at 298.15 K (Hartree): -364.702484
Heat capacity at 298.15 K (cal/mol K): 28.483
Atomization energy at 0 K (kcal/mol): -1763.3755910801
Atomization energy at 298.15 K (kcal/mol): -1774.9242667161
Atomization enthalpy at 298.15 K (kcal/mol): -1784.99955122
Atomization free energy at 298.15 K (kcal/mol): -1640.7528023721