Molecule SMILES: C1CC1C1C=CC2CC12
Rotational constants A, B, C (GHz): 3.66679, 1.17851, 0.99415
Dipole moment mu (Debye): 0.2028
Isotropic polarizability alpha (Bohr^3): 87.59
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1252.6768
Zero-point vibrational energy (Hartree): 0.18449
Internal energy at 0 K (Hartree): -349.935962
Internal energy at 298.15 K (Hartree): -349.928133
Enthalpy at 298.15 K (Hartree): -349.927189
Free energy at 298.15 K (Hartree): -349.968496
Heat capacity at 298.15 K (cal/mol K): 31.598
Atomization energy at 0 K (kcal/mol): -2078.1454006421
Atomization energy at 298.15 K (kcal/mol): -2091.8978878861
Atomization enthalpy at 298.15 K (kcal/mol): -2103.752787914
Atomization free energy at 298.15 K (kcal/mol): -1936.1909421711