Molecule SMILES: C1CC23NC4(COC24)C13
Rotational constants A, B, C (GHz): 2.31722, 1.92318, 1.1323
Dipole moment mu (Debye): 3.9075
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1069.4335
Zero-point vibrational energy (Hartree): 0.149024
Internal energy at 0 K (Hartree): -401.925032
Internal energy at 298.15 K (Hartree): -401.917348
Enthalpy at 298.15 K (Hartree): -401.916404
Free energy at 298.15 K (Hartree): -401.957984
Heat capacity at 298.15 K (cal/mol K): 29.456
Atomization energy at 0 K (kcal/mol): -1786.349323079
Atomization energy at 298.15 K (kcal/mol): -1797.5258858781
Atomization enthalpy at 298.15 K (kcal/mol): -1807.601797891
Atomization free energy at 298.15 K (kcal/mol): -1664.149475437