Molecule SMILES: CC1C2C3C2(C)CC13O
Rotational constants A, B, C (GHz): 2.48614, 1.55015, 1.25557
Dipole moment mu (Debye): 1.132
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1119.3807
Zero-point vibrational energy (Hartree): 0.181037
Internal energy at 0 K (Hartree): -387.049601
Internal energy at 298.15 K (Hartree): -387.040594
Enthalpy at 298.15 K (Hartree): -387.03965
Free energy at 298.15 K (Hartree): -387.082539
Heat capacity at 298.15 K (cal/mol K): 35.365
Atomization energy at 0 K (kcal/mol): -2012.7790431301
Atomization energy at 298.15 K (kcal/mol): -2025.7916972631
Atomization enthalpy at 298.15 K (kcal/mol): -2037.646597291
Atomization free energy at 298.15 K (kcal/mol): -1870.8220746231