Molecule SMILES: CC1(C)C2CC3C2C13O
Rotational constants A, B, C (GHz): 2.17423, 1.89523, 1.49435
Dipole moment mu (Debye): 1.0992
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1019.5755
Zero-point vibrational energy (Hartree): 0.181572
Internal energy at 0 K (Hartree): -387.041507
Internal energy at 298.15 K (Hartree): -387.03288
Enthalpy at 298.15 K (Hartree): -387.031936
Free energy at 298.15 K (Hartree): -387.073758
Heat capacity at 298.15 K (cal/mol K): 34.919
Atomization energy at 0 K (kcal/mol): -2007.6999852841
Atomization energy at 298.15 K (kcal/mol): -2020.9510928371
Atomization enthalpy at 298.15 K (kcal/mol): -2032.805992865
Atomization free energy at 298.15 K (kcal/mol): -1865.3119180941