Molecule SMILES: CCCc1c(cn[nH]1)C
Rotational constants A, B, C (GHz): 2.9237, 1.00381, 0.79845
Dipole moment mu (Debye): 2.7019
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1499.1214
Zero-point vibrational energy (Hartree): 0.183331
Internal energy at 0 K (Hartree): -383.310293
Internal energy at 298.15 K (Hartree): -383.300455
Enthalpy at 298.15 K (Hartree): -383.299511
Free energy at 298.15 K (Hartree): -383.346453
Heat capacity at 298.15 K (cal/mol K): 35.028
Atomization energy at 0 K (kcal/mol): -2015.4905095191
Atomization energy at 298.15 K (kcal/mol): -2027.9810761641
Atomization enthalpy at 298.15 K (kcal/mol): -2039.835976192
Atomization free energy at 298.15 K (kcal/mol): -1875.1951848441