Molecule SMILES: OC12C3CC4C1N4CC23
Rotational constants A, B, C (GHz): 2.76973, 1.8752, 1.79518
Dipole moment mu (Debye): 0.9373
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 874.6609
Zero-point vibrational energy (Hartree): 0.150787
Internal energy at 0 K (Hartree): -401.927608
Internal energy at 298.15 K (Hartree): -401.921132
Enthalpy at 298.15 K (Hartree): -401.920188
Free energy at 298.15 K (Hartree): -401.957925
Heat capacity at 298.15 K (cal/mol K): 27.778
Atomization energy at 0 K (kcal/mol): -1787.9657862631
Atomization energy at 298.15 K (kcal/mol): -1799.9003799341
Atomization enthalpy at 298.15 K (kcal/mol): -1809.976291947
Atomization free energy at 298.15 K (kcal/mol): -1664.112452406