Molecule SMILES: CC1=CC=CCC2CC12
Rotational constants A, B, C (GHz): 2.41304, 1.64063, 1.15079
Dipole moment mu (Debye): 0.6977
Isotropic polarizability alpha (Bohr^3): 92.55
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1148.8845
Zero-point vibrational energy (Hartree): 0.184589
Internal energy at 0 K (Hartree): -349.962323
Internal energy at 298.15 K (Hartree): -349.95408
Enthalpy at 298.15 K (Hartree): -349.953135
Free energy at 298.15 K (Hartree): -349.994955
Heat capacity at 298.15 K (cal/mol K): 32.804
Atomization energy at 0 K (kcal/mol): -2094.6871653911
Atomization energy at 298.15 K (kcal/mol): -2108.1798639091
Atomization enthalpy at 298.15 K (kcal/mol): -2120.034136428
Atomization free energy at 298.15 K (kcal/mol): -1952.7942028021