Molecule SMILES: Cc1c(c[nH]n1)C2CC2
Rotational constants A, B, C (GHz): 2.95245, 1.26379, 0.9574
Dipole moment mu (Debye): 1.9017
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1256.2817
Zero-point vibrational energy (Hartree): 0.160806
Internal energy at 0 K (Hartree): -382.087056
Internal energy at 298.15 K (Hartree): -382.078424
Enthalpy at 298.15 K (Hartree): -382.07748
Free energy at 298.15 K (Hartree): -382.122001
Heat capacity at 298.15 K (cal/mol K): 32.059
Atomization energy at 0 K (kcal/mol): -1875.7499028
Atomization energy at 298.15 K (kcal/mol): -1887.220139811
Atomization enthalpy at 298.15 K (kcal/mol): -1897.889047829
Atomization free energy at 298.15 K (kcal/mol): -1748.0631164621