Molecule SMILES: CC1C2CC2C1(C)C
Rotational constants A, B, C (GHz): 2.49332, 2.07527, 1.70477
Dipole moment mu (Debye): 0.2207
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3349
Electronic spatial extent r2 (Bohr^2): 944.9391
Zero-point vibrational energy (Hartree): 0.199704
Internal energy at 0 K (Hartree): -313.052029
Internal energy at 298.15 K (Hartree): -313.043459
Enthalpy at 298.15 K (Hartree): -313.042514
Free energy at 298.15 K (Hartree): -313.083995
Heat capacity at 298.15 K (cal/mol K): 34.104
Atomization energy at 0 K (kcal/mol): -2054.483918779
Atomization energy at 298.15 K (kcal/mol): -2068.659347089
Atomization enthalpy at 298.15 K (kcal/mol): -2081.107243122
Atomization free energy at 298.15 K (kcal/mol): -1907.9291918291