Molecule SMILES: CCc1c[nH]c(n1)CC
Rotational constants A, B, C (GHz): 3.59051, 0.91664, 0.80584
Dipole moment mu (Debye): 3.1598
Isotropic polarizability alpha (Bohr^3): 87.02
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1536.3654
Zero-point vibrational energy (Hartree): 0.18339
Internal energy at 0 K (Hartree): -383.331787
Internal energy at 298.15 K (Hartree): -383.322079
Enthalpy at 298.15 K (Hartree): -383.321135
Free energy at 298.15 K (Hartree): -383.367993
Heat capacity at 298.15 K (cal/mol K): 35.15
Atomization energy at 0 K (kcal/mol): -2028.9781879651
Atomization energy at 298.15 K (kcal/mol): -2041.55033078
Atomization enthalpy at 298.15 K (kcal/mol): -2053.405230808
Atomization free energy at 298.15 K (kcal/mol): -1888.711728704