Molecule SMILES: CCc1cnn(n1)C
Rotational constants A, B, C (GHz): 5.19079, 1.31487, 1.14746
Dipole moment mu (Debye): 0.3687
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1085.0984
Zero-point vibrational energy (Hartree): 0.143472
Internal energy at 0 K (Hartree): -360.06151
Internal energy at 298.15 K (Hartree): -360.053299
Enthalpy at 298.15 K (Hartree): -360.052355
Free energy at 298.15 K (Hartree): -360.095528
Heat capacity at 298.15 K (cal/mol K): 28.356
Atomization energy at 0 K (kcal/mol): -1614.96343749
Atomization energy at 298.15 K (kcal/mol): -1624.919495284
Atomization enthalpy at 298.15 K (kcal/mol): -1634.403038801
Atomization free energy at 298.15 K (kcal/mol): -1502.199442681