Molecule SMILES: CCC12CC3NC3C1N2
Rotational constants A, B, C (GHz): 3.76092, 1.22253, 1.10083
Dipole moment mu (Debye): 2.9313
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1189.6957
Zero-point vibrational energy (Hartree): 0.185049
Internal energy at 0 K (Hartree): -383.236599
Internal energy at 298.15 K (Hartree): -383.228554
Enthalpy at 298.15 K (Hartree): -383.22761
Free energy at 298.15 K (Hartree): -383.269084
Heat capacity at 298.15 K (cal/mol K): 32.228
Atomization energy at 0 K (kcal/mol): -1969.246861273
Atomization energy at 298.15 K (kcal/mol): -1982.862551555
Atomization enthalpy at 298.15 K (kcal/mol): -1994.717451583
Atomization free energy at 298.15 K (kcal/mol): -1826.6454410231