Molecule SMILES: CC1CC2C3CC3C12O
Rotational constants A, B, C (GHz): 2.17018, 1.732, 1.49501
Dipole moment mu (Debye): 1.1573
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1040.6664
Zero-point vibrational energy (Hartree): 0.182533
Internal energy at 0 K (Hartree): -387.036012
Internal energy at 298.15 K (Hartree): -387.027743
Enthalpy at 298.15 K (Hartree): -387.026799
Free energy at 298.15 K (Hartree): -387.068071
Heat capacity at 298.15 K (cal/mol K): 33.851
Atomization energy at 0 K (kcal/mol): -2004.2518233291
Atomization energy at 298.15 K (kcal/mol): -2017.7275791041
Atomization enthalpy at 298.15 K (kcal/mol): -2029.582479132
Atomization free energy at 298.15 K (kcal/mol): -1861.743274411