Molecule SMILES: CC1(C)C2CC(C)(O)C12
Rotational constants A, B, C (GHz): 2.84587, 1.27475, 1.14255
Dipole moment mu (Debye): 1.4201
Isotropic polarizability alpha (Bohr^3): 86.38
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1229.9012
Zero-point vibrational energy (Hartree): 0.203624
Internal energy at 0 K (Hartree): -388.272469
Internal energy at 298.15 K (Hartree): -388.262708
Enthalpy at 298.15 K (Hartree): -388.261764
Free energy at 298.15 K (Hartree): -388.305824
Heat capacity at 298.15 K (cal/mol K): 38.784
Atomization energy at 0 K (kcal/mol): -2152.2880990281
Atomization energy at 298.15 K (kcal/mol): -2166.6047168631
Atomization enthalpy at 298.15 K (kcal/mol): -2179.645608901
Atomization free energy at 298.15 K (kcal/mol): -1997.221840002