Molecule SMILES: CC12C3C4C(COC14)N23
Rotational constants A, B, C (GHz): 2.9277, 1.98034, 1.66126
Dipole moment mu (Debye): 1.4455
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 886.3598
Zero-point vibrational energy (Hartree): 0.149653
Internal energy at 0 K (Hartree): -401.892138
Internal energy at 298.15 K (Hartree): -401.885401
Enthalpy at 298.15 K (Hartree): -401.884457
Free energy at 298.15 K (Hartree): -401.92293
Heat capacity at 298.15 K (cal/mol K): 27.602
Atomization energy at 0 K (kcal/mol): -1765.7080420331
Atomization energy at 298.15 K (kcal/mol): -1777.4788558551
Atomization enthalpy at 298.15 K (kcal/mol): -1787.554767868
Atomization free energy at 298.15 K (kcal/mol): -1642.1527749511