Molecule SMILES: CCC12C3C4C1N4C23
Rotational constants A, B, C (GHz): 4.99431, 1.69623, 1.59951
Dipole moment mu (Debye): 2.0932
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 865.6929
Zero-point vibrational energy (Hartree): 0.142018
Internal energy at 0 K (Hartree): -326.603764
Internal energy at 298.15 K (Hartree): -326.596898
Enthalpy at 298.15 K (Hartree): -326.595954
Free energy at 298.15 K (Hartree): -326.634852
Heat capacity at 298.15 K (cal/mol K): 26.647
Atomization energy at 0 K (kcal/mol): -1625.2746653781
Atomization energy at 298.15 K (kcal/mol): -1636.0759777951
Atomization enthalpy at 298.15 K (kcal/mol): -1645.559521312
Atomization free energy at 298.15 K (kcal/mol): -1511.2882830371