Molecule SMILES: CC1=Cc2c(c[nH]n2)C1
Rotational constants A, B, C (GHz): 4.98605, 1.21164, 0.9866
Dipole moment mu (Debye): 2.2719
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1173.6511
Zero-point vibrational energy (Hartree): 0.138836
Internal energy at 0 K (Hartree): -380.907836
Internal energy at 298.15 K (Hartree): -380.90046
Enthalpy at 298.15 K (Hartree): -380.899516
Free energy at 298.15 K (Hartree): -380.9394
Heat capacity at 298.15 K (cal/mol K): 28.939
Atomization energy at 0 K (kcal/mol): -1763.630359734
Atomization energy at 298.15 K (kcal/mol): -1774.1116425611
Atomization enthalpy at 298.15 K (kcal/mol): -1783.594558569
Atomization free energy at 298.15 K (kcal/mol): -1647.192927239