Molecule SMILES: CC1C2C3CC1(C)C23
Rotational constants A, B, C (GHz): 2.60117, 2.52891, 1.82515
Dipole moment mu (Debye): 0.2712
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 854.2762
Zero-point vibrational energy (Hartree): 0.177352
Internal energy at 0 K (Hartree): -311.829224
Internal energy at 298.15 K (Hartree): -311.821719
Enthalpy at 298.15 K (Hartree): -311.820775
Free energy at 298.15 K (Hartree): -311.860312
Heat capacity at 298.15 K (cal/mol K): 30.234
Atomization energy at 0 K (kcal/mol): -1915.014395948
Atomization energy at 298.15 K (kcal/mol): -1928.081015855
Atomization enthalpy at 298.15 K (kcal/mol): -1939.343547387
Atomization free energy at 298.15 K (kcal/mol): -1781.2796778681