Molecule SMILES: CC12C3C4C5C4C1C5N23
Rotational constants A, B, C (GHz): 3.71986, 1.7979, 1.76713
Dipole moment mu (Debye): 1.823
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 864.8801
Zero-point vibrational energy (Hartree): 0.150006
Internal energy at 0 K (Hartree): -364.746947
Internal energy at 298.15 K (Hartree): -364.740695
Enthalpy at 298.15 K (Hartree): -364.739751
Free energy at 298.15 K (Hartree): -364.777156
Heat capacity at 298.15 K (cal/mol K): 26.815
Atomization energy at 0 K (kcal/mol): -1811.275235577
Atomization energy at 298.15 K (kcal/mol): -1823.3510187731
Atomization enthalpy at 298.15 K (kcal/mol): -1833.426930786
Atomization free energy at 298.15 K (kcal/mol): -1687.6101544201