Molecule SMILES: CC1=CCc2c1c[nH]n2
Rotational constants A, B, C (GHz): 3.17045, 1.59732, 1.07628
Dipole moment mu (Debye): 1.9682
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1087.9219
Zero-point vibrational energy (Hartree): 0.13886
Internal energy at 0 K (Hartree): -380.907517
Internal energy at 298.15 K (Hartree): -380.90017
Enthalpy at 298.15 K (Hartree): -380.899226
Free energy at 298.15 K (Hartree): -380.939027
Heat capacity at 298.15 K (cal/mol K): 28.954
Atomization energy at 0 K (kcal/mol): -1763.430184363
Atomization energy at 298.15 K (kcal/mol): -1773.9296649511
Atomization enthalpy at 298.15 K (kcal/mol): -1783.412580959
Atomization free energy at 298.15 K (kcal/mol): -1646.9588663821