Molecule SMILES: OC1C2C3CC4C3C1N24
Rotational constants A, B, C (GHz): 3.75553, 1.7122, 1.58297
Dipole moment mu (Debye): 1.3215
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 890.4941
Zero-point vibrational energy (Hartree): 0.150806
Internal energy at 0 K (Hartree): -401.87654
Internal energy at 298.15 K (Hartree): -401.870243
Enthalpy at 298.15 K (Hartree): -401.869299
Free energy at 298.15 K (Hartree): -401.906882
Heat capacity at 298.15 K (cal/mol K): 26.744
Atomization energy at 0 K (kcal/mol): -1755.920156651
Atomization energy at 298.15 K (kcal/mol): -1767.9670744331
Atomization enthalpy at 298.15 K (kcal/mol): -1778.042986446
Atomization free energy at 298.15 K (kcal/mol): -1632.0825105191