Molecule SMILES: C1CC23CC4(COC24)N13
Rotational constants A, B, C (GHz): 3.95798, 1.47338, 1.44343
Dipole moment mu (Debye): 0.9938
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 967.6077
Zero-point vibrational energy (Hartree): 0.147222
Internal energy at 0 K (Hartree): -401.717694
Internal energy at 298.15 K (Hartree): -401.710886
Enthalpy at 298.15 K (Hartree): -401.709942
Free energy at 298.15 K (Hartree): -401.748314
Heat capacity at 298.15 K (cal/mol K): 28.912
Atomization energy at 0 K (kcal/mol): -1656.2428620371
Atomization energy at 298.15 K (kcal/mol): -1667.9691227201
Atomization enthalpy at 298.15 K (kcal/mol): -1678.045034733
Atomization free energy at 298.15 K (kcal/mol): -1532.5796634071