Molecule SMILES: CCCc1[nH]nc(n1)C
Rotational constants A, B, C (GHz): 4.53915, 0.80348, 0.71628
Dipole moment mu (Debye): 2.5716
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1644.583
Zero-point vibrational energy (Hartree): 0.171831
Internal energy at 0 K (Hartree): -399.381172
Internal energy at 298.15 K (Hartree): -399.371595
Enthalpy at 298.15 K (Hartree): -399.370651
Free energy at 298.15 K (Hartree): -399.417054
Heat capacity at 298.15 K (cal/mol K): 33.892
Atomization energy at 0 K (kcal/mol): -1911.363548586
Atomization energy at 298.15 K (kcal/mol): -1923.1287148271
Atomization enthalpy at 298.15 K (kcal/mol): -1934.39061885
Atomization free energy at 298.15 K (kcal/mol): -1777.271150376