Molecule SMILES: C1CC2CC1CC=CC2
Rotational constants A, B, C (GHz): 2.13762, 1.92556, 1.42028
Dipole moment mu (Debye): 0.2987
Isotropic polarizability alpha (Bohr^3): 89.05
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1059.2127
Zero-point vibrational energy (Hartree): 0.210436
Internal energy at 0 K (Hartree): -351.186272
Internal energy at 298.15 K (Hartree): -351.178496
Enthalpy at 298.15 K (Hartree): -351.177552
Free energy at 298.15 K (Hartree): -351.218772
Heat capacity at 298.15 K (cal/mol K): 31.68
Atomization energy at 0 K (kcal/mol): -2234.874558518
Atomization energy at 298.15 K (kcal/mol): -2250.4374092271
Atomization enthalpy at 298.15 K (kcal/mol): -2263.478301265
Atomization free energy at 298.15 K (kcal/mol): -2079.5278029691