Molecule SMILES: C1CC11C2CC1C=CC2
Rotational constants A, B, C (GHz): 2.79002, 1.5821, 1.54702
Dipole moment mu (Debye): 0.1801
Isotropic polarizability alpha (Bohr^3): 86.79
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1012.4951
Zero-point vibrational energy (Hartree): 0.185164
Internal energy at 0 K (Hartree): -349.936339
Internal energy at 298.15 K (Hartree): -349.929052
Enthalpy at 298.15 K (Hartree): -349.928108
Free energy at 298.15 K (Hartree): -349.967506
Heat capacity at 298.15 K (cal/mol K): 30.887
Atomization energy at 0 K (kcal/mol): -2078.381971535
Atomization energy at 298.15 K (kcal/mol): -2092.4745686571
Atomization enthalpy at 298.15 K (kcal/mol): -2104.329468685
Atomization free energy at 298.15 K (kcal/mol): -1935.5697082611