Molecule SMILES: CCCc1nc([nH]n1)C
Rotational constants A, B, C (GHz): 4.48811, 0.80921, 0.72168
Dipole moment mu (Debye): 2.6897
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1637.6934
Zero-point vibrational energy (Hartree): 0.171634
Internal energy at 0 K (Hartree): -399.381016
Internal energy at 298.15 K (Hartree): -399.371286
Enthalpy at 298.15 K (Hartree): -399.370342
Free energy at 298.15 K (Hartree): -399.4183
Heat capacity at 298.15 K (cal/mol K): 33.946
Atomization energy at 0 K (kcal/mol): -1911.265657182
Atomization energy at 298.15 K (kcal/mol): -1922.934814546
Atomization enthalpy at 298.15 K (kcal/mol): -1934.196718569
Atomization free energy at 298.15 K (kcal/mol): -1778.05302659