Molecule SMILES: CCCc1c([nH]cn1)C
Rotational constants A, B, C (GHz): 3.00092, 0.99206, 0.78937
Dipole moment mu (Debye): 3.5061
Isotropic polarizability alpha (Bohr^3): 86.54
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1513.7804
Zero-point vibrational energy (Hartree): 0.183279
Internal energy at 0 K (Hartree): -383.329587
Internal energy at 298.15 K (Hartree): -383.319897
Enthalpy at 298.15 K (Hartree): -383.318952
Free energy at 298.15 K (Hartree): -383.364985
Heat capacity at 298.15 K (cal/mol K): 35.107
Atomization energy at 0 K (kcal/mol): -2027.5976681651
Atomization energy at 298.15 K (kcal/mol): -2040.1811061421
Atomization enthalpy at 298.15 K (kcal/mol): -2052.035378661
Atomization free energy at 298.15 K (kcal/mol): -1886.8241816321