Molecule SMILES: CC1=CCC2CC12
Rotational constants A, B, C (GHz): 4.62395, 2.64092, 1.91915
Dipole moment mu (Debye): 0.2434
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 717.8665
Zero-point vibrational energy (Hartree): 0.149804
Internal energy at 0 K (Hartree): -272.589999
Internal energy at 298.15 K (Hartree): -272.583609
Enthalpy at 298.15 K (Hartree): -272.582665
Free energy at 298.15 K (Hartree): -272.619815
Heat capacity at 298.15 K (cal/mol K): 25.214
Atomization energy at 0 K (kcal/mol): -1669.089226285
Atomization energy at 298.15 K (kcal/mol): -1680.1892329861
Atomization enthalpy at 298.15 K (kcal/mol): -1689.673404012
Atomization free energy at 298.15 K (kcal/mol): -1557.054396934