Molecule SMILES: CC12CC1C1CC1(C)C2
Rotational constants A, B, C (GHz): 2.98087, 1.33287, 1.26353
Dipole moment mu (Debye): 0.0932
Isotropic polarizability alpha (Bohr^3): 88.94
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0924
HOMO-LUMO gap (Hartree): 0.3377
Electronic spatial extent r2 (Bohr^2): 1166.8614
Zero-point vibrational energy (Hartree): 0.206559
Internal energy at 0 K (Hartree): -351.158311
Internal energy at 298.15 K (Hartree): -351.149689
Enthalpy at 298.15 K (Hartree): -351.148745
Free energy at 298.15 K (Hartree): -351.190743
Heat capacity at 298.15 K (cal/mol K): 35.202
Atomization energy at 0 K (kcal/mol): -2217.3287793691
Atomization energy at 298.15 K (kcal/mol): -2232.3607574641
Atomization enthalpy at 298.15 K (kcal/mol): -2245.401649502
Atomization free energy at 298.15 K (kcal/mol): -2061.9393532081