Molecule SMILES: CC(C)n1cncn1
Rotational constants A, B, C (GHz): 4.44112, 1.59043, 1.31161
Dipole moment mu (Debye): 3.4588
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 959.2351
Zero-point vibrational energy (Hartree): 0.144131
Internal energy at 0 K (Hartree): -360.077424
Internal energy at 298.15 K (Hartree): -360.069816
Enthalpy at 298.15 K (Hartree): -360.068872
Free energy at 298.15 K (Hartree): -360.109877
Heat capacity at 298.15 K (cal/mol K): 27.759
Atomization energy at 0 K (kcal/mol): -1624.949615716
Atomization energy at 298.15 K (kcal/mol): -1635.284061437
Atomization enthalpy at 298.15 K (kcal/mol): -1644.767604954
Atomization free energy at 298.15 K (kcal/mol): -1511.203569322