Molecule SMILES: CCc1[nH]nc(n1)CC
Rotational constants A, B, C (GHz): 3.13158, 1.02159, 0.82941
Dipole moment mu (Debye): 2.6025
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1463.3784
Zero-point vibrational energy (Hartree): 0.172153
Internal energy at 0 K (Hartree): -399.380358
Internal energy at 298.15 K (Hartree): -399.370853
Enthalpy at 298.15 K (Hartree): -399.369908
Free energy at 298.15 K (Hartree): -399.416429
Heat capacity at 298.15 K (cal/mol K): 33.761
Atomization energy at 0 K (kcal/mol): -1910.85275626
Atomization energy at 298.15 K (kcal/mol): -1922.6631031491
Atomization enthalpy at 298.15 K (kcal/mol): -1933.924379663
Atomization free energy at 298.15 K (kcal/mol): -1776.878957251