Molecule SMILES: CCc1c([nH]cn1)C
Rotational constants A, B, C (GHz): 3.07784, 1.81047, 1.23261
Dipole moment mu (Debye): 3.5129
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1017.6612
Zero-point vibrational energy (Hartree): 0.154896
Internal energy at 0 K (Hartree): -344.040825
Internal energy at 298.15 K (Hartree): -344.032461
Enthalpy at 298.15 K (Hartree): -344.031517
Free energy at 298.15 K (Hartree): -344.074173
Heat capacity at 298.15 K (cal/mol K): 30.224
Atomization energy at 0 K (kcal/mol): -1750.587585169
Atomization energy at 298.15 K (kcal/mol): -1761.3368143391
Atomization enthalpy at 298.15 K (kcal/mol): -1771.413353861
Atomization free energy at 298.15 K (kcal/mol): -1631.025785363