Molecule SMILES: CCc1nnn(n1)C
Rotational constants A, B, C (GHz): 5.84183, 1.30392, 1.16514
Dipole moment mu (Debye): 2.4253
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1061.2862
Zero-point vibrational energy (Hartree): 0.131434
Internal energy at 0 K (Hartree): -376.103989
Internal energy at 298.15 K (Hartree): -376.095967
Enthalpy at 298.15 K (Hartree): -376.095022
Free energy at 298.15 K (Hartree): -376.137794
Heat capacity at 298.15 K (cal/mol K): 27.439
Atomization energy at 0 K (kcal/mol): -1493.015220957
Atomization energy at 298.15 K (kcal/mol): -1502.200697699
Atomization enthalpy at 298.15 K (kcal/mol): -1511.090617702
Atomization free energy at 298.15 K (kcal/mol): -1386.494940698