Molecule SMILES: Cc1cnnnn1
Rotational constants A, B, C (GHz): 6.2664, 2.73535, 1.92692
Dipole moment mu (Debye): 5.0522
Isotropic polarizability alpha (Bohr^3): 53.66
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0879
HOMO-LUMO gap (Hartree): 0.1686
Electronic spatial extent r2 (Bohr^2): 617.7473
Zero-point vibrational energy (Hartree): 0.077777
Internal energy at 0 K (Hartree): -335.56643
Internal energy at 298.15 K (Hartree): -335.560367
Enthalpy at 298.15 K (Hartree): -335.559423
Free energy at 298.15 K (Hartree): -335.596868
Heat capacity at 298.15 K (cal/mol K): 20.659
Atomization energy at 0 K (kcal/mol): -1060.225401202
Atomization energy at 298.15 K (kcal/mol): -1066.196776846
Atomization enthalpy at 298.15 K (kcal/mol): -1072.122971842
Atomization free energy at 298.15 K (kcal/mol): -987.461340089