Molecule SMILES: Cc1c[nH]c(n1)C2CC2
Rotational constants A, B, C (GHz): 3.86472, 1.06857, 0.90117
Dipole moment mu (Debye): 3.0068
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1338.4114
Zero-point vibrational energy (Hartree): 0.160817
Internal energy at 0 K (Hartree): -382.111226
Internal energy at 298.15 K (Hartree): -382.102654
Enthalpy at 298.15 K (Hartree): -382.101709
Free energy at 298.15 K (Hartree): -382.145138
Heat capacity at 298.15 K (cal/mol K): 32.09
Atomization energy at 0 K (kcal/mol): -1890.91679533
Atomization energy at 298.15 K (kcal/mol): -1902.424682881
Atomization enthalpy at 298.15 K (kcal/mol): -1913.09296339
Atomization free energy at 298.15 K (kcal/mol): -1762.581792195