Molecule SMILES: CC1C2CC1C(C)C2
Rotational constants A, B, C (GHz): 3.29914, 1.77939, 1.54783
Dipole moment mu (Debye): 0.0491
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): 0.0943
HOMO-LUMO gap (Hartree): 0.3731
Electronic spatial extent r2 (Bohr^2): 969.1211
Zero-point vibrational energy (Hartree): 0.202496
Internal energy at 0 K (Hartree): -313.06888
Internal energy at 298.15 K (Hartree): -313.061217
Enthalpy at 298.15 K (Hartree): -313.060273
Free energy at 298.15 K (Hartree): -313.100165
Heat capacity at 298.15 K (cal/mol K): 31.171
Atomization energy at 0 K (kcal/mol): -2065.058072938
Atomization energy at 298.15 K (kcal/mol): -2079.8026519111
Atomization enthalpy at 298.15 K (kcal/mol): -2092.251175453
Atomization free energy at 298.15 K (kcal/mol): -1918.076012359