Molecule SMILES: CCc1c(nc[nH]1)C
Rotational constants A, B, C (GHz): 3.08943, 1.79422, 1.23282
Dipole moment mu (Debye): 3.4612
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1017.7916
Zero-point vibrational energy (Hartree): 0.154862
Internal energy at 0 K (Hartree): -344.040277
Internal energy at 298.15 K (Hartree): -344.031885
Enthalpy at 298.15 K (Hartree): -344.030941
Free energy at 298.15 K (Hartree): -344.073702
Heat capacity at 298.15 K (cal/mol K): 30.249
Atomization energy at 0 K (kcal/mol): -1750.2437102371
Atomization energy at 298.15 K (kcal/mol): -1760.975369155
Atomization enthalpy at 298.15 K (kcal/mol): -1771.051908677
Atomization free energy at 298.15 K (kcal/mol): -1630.7302286241