Molecule SMILES: OC12C3CC4C1N4C23
Rotational constants A, B, C (GHz): 4.07675, 2.37551, 2.0889
Dipole moment mu (Debye): 2.8097
Isotropic polarizability alpha (Bohr^3): 62.5
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 694.4046
Zero-point vibrational energy (Hartree): 0.120519
Internal energy at 0 K (Hartree): -362.594252
Internal energy at 298.15 K (Hartree): -362.588499
Enthalpy at 298.15 K (Hartree): -362.587555
Free energy at 298.15 K (Hartree): -362.623652
Heat capacity at 298.15 K (cal/mol K): 24.045
Atomization energy at 0 K (kcal/mol): -1482.972566921
Atomization energy at 298.15 K (kcal/mol): -1492.6945638581
Atomization enthalpy at 298.15 K (kcal/mol): -1500.992115365
Atomization free energy at 298.15 K (kcal/mol): -1381.0418874881