Molecule SMILES: CCC12CN3CC3C1N2
Rotational constants A, B, C (GHz): 3.75311, 1.21931, 1.09724
Dipole moment mu (Debye): 0.2265
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1194.1553
Zero-point vibrational energy (Hartree): 0.184427
Internal energy at 0 K (Hartree): -383.225094
Internal energy at 298.15 K (Hartree): -383.216952
Enthalpy at 298.15 K (Hartree): -383.216008
Free energy at 298.15 K (Hartree): -383.257693
Heat capacity at 298.15 K (cal/mol K): 32.356
Atomization energy at 0 K (kcal/mol): -1962.027370228
Atomization energy at 298.15 K (kcal/mol): -1975.5821921371
Atomization enthalpy at 298.15 K (kcal/mol): -1987.437092165
Atomization free energy at 298.15 K (kcal/mol): -1819.4974860041