Molecule SMILES: CCc1cc(ncn1)C
Rotational constants A, B, C (GHz): 3.43228, 1.11758, 0.9027
Dipole moment mu (Debye): 2.3473
Isotropic polarizability alpha (Bohr^3): 85.27
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1343.2623
Zero-point vibrational energy (Hartree): 0.160275
Internal energy at 0 K (Hartree): -382.146786
Internal energy at 298.15 K (Hartree): -382.13786
Enthalpy at 298.15 K (Hartree): -382.136916
Free energy at 298.15 K (Hartree): -382.181665
Heat capacity at 298.15 K (cal/mol K): 32.07
Atomization energy at 0 K (kcal/mol): -1913.23101537
Atomization energy at 298.15 K (kcal/mol): -1924.516764735
Atomization enthalpy at 298.15 K (kcal/mol): -1935.185672753
Atomization free energy at 298.15 K (kcal/mol): -1785.502813438