Molecule SMILES: CCCc1c([nH]nn1)C
Rotational constants A, B, C (GHz): 3.01544, 0.99446, 0.79485
Dipole moment mu (Debye): 4.4437
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1489.1933
Zero-point vibrational energy (Hartree): 0.171264
Internal energy at 0 K (Hartree): -399.349994
Internal energy at 298.15 K (Hartree): -399.34039
Enthalpy at 298.15 K (Hartree): -399.339446
Free energy at 298.15 K (Hartree): -399.385869
Heat capacity at 298.15 K (cal/mol K): 34.02
Atomization energy at 0 K (kcal/mol): -1891.799072984
Atomization energy at 298.15 K (kcal/mol): -1903.5472964821
Atomization enthalpy at 298.15 K (kcal/mol): -1914.809200505
Atomization free energy at 298.15 K (kcal/mol): -1757.7022822111