Molecule SMILES: CC12CCC3NC3C1N2
Rotational constants A, B, C (GHz): 3.05093, 1.5243, 1.2215
Dipole moment mu (Debye): 2.8927
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1091.1269
Zero-point vibrational energy (Hartree): 0.185759
Internal energy at 0 K (Hartree): -383.240534
Internal energy at 298.15 K (Hartree): -383.232733
Enthalpy at 298.15 K (Hartree): -383.231789
Free energy at 298.15 K (Hartree): -383.272271
Heat capacity at 298.15 K (cal/mol K): 32.044
Atomization energy at 0 K (kcal/mol): -1971.7161091881
Atomization energy at 298.15 K (kcal/mol): -1985.4849116661
Atomization enthalpy at 298.15 K (kcal/mol): -1997.339811694
Atomization free energy at 298.15 K (kcal/mol): -1828.6453122061