Molecule SMILES: CC1C2C3(C)CC3C12C
Rotational constants A, B, C (GHz): 2.23759, 1.53093, 1.20951
Dipole moment mu (Debye): 0.2802
Isotropic polarizability alpha (Bohr^3): 90.34
HOMO energy (Hartree): -0.1963
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1200.1476
Zero-point vibrational energy (Hartree): 0.204357
Internal energy at 0 K (Hartree): -351.090941
Internal energy at 298.15 K (Hartree): -351.081458
Enthalpy at 298.15 K (Hartree): -351.080514
Free energy at 298.15 K (Hartree): -351.124413
Heat capacity at 298.15 K (cal/mol K): 37.254
Atomization energy at 0 K (kcal/mol): -2175.053498039
Atomization energy at 298.15 K (kcal/mol): -2189.5451908851
Atomization enthalpy at 298.15 K (kcal/mol): -2202.586082923
Atomization free energy at 298.15 K (kcal/mol): -2020.3166812381