Molecule SMILES: CCc1c(nccn1)C
Rotational constants A, B, C (GHz): 2.53469, 1.51245, 1.03056
Dipole moment mu (Debye): 0.7956
Isotropic polarizability alpha (Bohr^3): 85.35
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1195.1509
Zero-point vibrational energy (Hartree): 0.160304
Internal energy at 0 K (Hartree): -382.136367
Internal energy at 298.15 K (Hartree): -382.127676
Enthalpy at 298.15 K (Hartree): -382.126732
Free energy at 298.15 K (Hartree): -382.170178
Heat capacity at 298.15 K (cal/mol K): 32.039
Atomization energy at 0 K (kcal/mol): -1906.692999099
Atomization energy at 298.15 K (kcal/mol): -1918.1262130791
Atomization enthalpy at 298.15 K (kcal/mol): -1928.795121097
Atomization free energy at 298.15 K (kcal/mol): -1778.2946175551