Molecule SMILES: C1NC11CCC2CN2C1
Rotational constants A, B, C (GHz): 3.23398, 1.42178, 1.19985
Dipole moment mu (Debye): 1.3486
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1104.2999
Zero-point vibrational energy (Hartree): 0.185833
Internal energy at 0 K (Hartree): -383.224988
Internal energy at 298.15 K (Hartree): -383.217342
Enthalpy at 298.15 K (Hartree): -383.216398
Free energy at 298.15 K (Hartree): -383.256902
Heat capacity at 298.15 K (cal/mol K): 31.242
Atomization energy at 0 K (kcal/mol): -1961.960854274
Atomization energy at 298.15 K (kcal/mol): -1975.826920647
Atomization enthalpy at 298.15 K (kcal/mol): -1987.681820675
Atomization free energy at 298.15 K (kcal/mol): -1819.0011263851