Molecule SMILES: CC1(C)CC2CC(O)C12
Rotational constants A, B, C (GHz): 2.39492, 1.48519, 1.19434
Dipole moment mu (Debye): 1.622
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1170.3868
Zero-point vibrational energy (Hartree): 0.205731
Internal energy at 0 K (Hartree): -388.266537
Internal energy at 298.15 K (Hartree): -388.257496
Enthalpy at 298.15 K (Hartree): -388.256552
Free energy at 298.15 K (Hartree): -388.299494
Heat capacity at 298.15 K (cal/mol K): 36.514
Atomization energy at 0 K (kcal/mol): -2148.5657156401
Atomization energy at 298.15 K (kcal/mol): -2163.3341399551
Atomization enthalpy at 298.15 K (kcal/mol): -2176.375031993
Atomization free energy at 298.15 K (kcal/mol): -1993.2497080321