Molecule SMILES: OC1C2C3CC4C1N4C23
Rotational constants A, B, C (GHz): 2.70039, 2.00056, 1.866
Dipole moment mu (Debye): 1.0165
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 851.375
Zero-point vibrational energy (Hartree): 0.15147
Internal energy at 0 K (Hartree): -401.926588
Internal energy at 298.15 K (Hartree): -401.920176
Enthalpy at 298.15 K (Hartree): -401.919232
Free energy at 298.15 K (Hartree): -401.957002
Heat capacity at 298.15 K (cal/mol K): 27.152
Atomization energy at 0 K (kcal/mol): -1787.325727083
Atomization energy at 298.15 K (kcal/mol): -1799.3004813301
Atomization enthalpy at 298.15 K (kcal/mol): -1809.376393343
Atomization free energy at 298.15 K (kcal/mol): -1663.5332615991