Molecule SMILES: CC12CN3CC4C3C1N24
Rotational constants A, B, C (GHz): 3.33632, 1.8508, 1.60987
Dipole moment mu (Debye): 0.484
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 907.2527
Zero-point vibrational energy (Hartree): 0.161993
Internal energy at 0 K (Hartree): -381.996826
Internal energy at 298.15 K (Hartree): -381.990161
Enthalpy at 298.15 K (Hartree): -381.989217
Free energy at 298.15 K (Hartree): -382.027363
Heat capacity at 298.15 K (cal/mol K): 28.192
Atomization energy at 0 K (kcal/mol): -1819.12976573
Atomization energy at 298.15 K (kcal/mol): -1831.8343129441
Atomization enthalpy at 298.15 K (kcal/mol): -1842.503220962
Atomization free energy at 298.15 K (kcal/mol): -1688.67691972