Molecule SMILES: CCC12CN3C1C3(C)C2
Rotational constants A, B, C (GHz): 3.80482, 1.15415, 1.06042
Dipole moment mu (Debye): 1.7864
Isotropic polarizability alpha (Bohr^3): 85.93
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1260.4159
Zero-point vibrational energy (Hartree): 0.193913
Internal energy at 0 K (Hartree): -367.161752
Internal energy at 298.15 K (Hartree): -367.152896
Enthalpy at 298.15 K (Hartree): -367.151952
Free energy at 298.15 K (Hartree): -367.195007
Heat capacity at 298.15 K (cal/mol K): 34.558
Atomization energy at 0 K (kcal/mol): -2070.883866494
Atomization energy at 298.15 K (kcal/mol): -2084.8798272301
Atomization enthalpy at 298.15 K (kcal/mol): -2097.327723263
Atomization free energy at 298.15 K (kcal/mol): -1922.388254207