Molecule SMILES: C1C2CC=CC12
Rotational constants A, B, C (GHz): 6.33505, 4.50061, 3.19825
Dipole moment mu (Debye): 0.2073
Isotropic polarizability alpha (Bohr^3): 57.35
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 467.6418
Zero-point vibrational energy (Hartree): 0.122084
Internal energy at 0 K (Hartree): -233.293627
Internal energy at 298.15 K (Hartree): -233.288816
Enthalpy at 298.15 K (Hartree): -233.287872
Free energy at 298.15 K (Hartree): -233.321386
Heat capacity at 298.15 K (cal/mol K): 19.325
Atomization energy at 0 K (kcal/mol): -1387.303799799
Atomization energy at 298.15 K (kcal/mol): -1396.72835747
Atomization enthalpy at 298.15 K (kcal/mol): -1404.43416799
Atomization free energy at 298.15 K (kcal/mol): -1296.476264612