Molecule SMILES: C1C2N1C1C3C4CC23C14
Rotational constants A, B, C (GHz): 4.02575, 1.84486, 1.63126
Dipole moment mu (Debye): 1.4422
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 862.009
Zero-point vibrational energy (Hartree): 0.150796
Internal energy at 0 K (Hartree): -364.682516
Internal energy at 298.15 K (Hartree): -364.676795
Enthalpy at 298.15 K (Hartree): -364.675851
Free energy at 298.15 K (Hartree): -364.712109
Heat capacity at 298.15 K (cal/mol K): 25.649
Atomization energy at 0 K (kcal/mol): -1770.844203198
Atomization energy at 298.15 K (kcal/mol): -1783.2531936731
Atomization enthalpy at 298.15 K (kcal/mol): -1793.329105686
Atomization free energy at 298.15 K (kcal/mol): -1646.792576497