Molecule SMILES: CC1(C)C2CC2C1O
Rotational constants A, B, C (GHz): 2.61268, 2.09551, 1.75198
Dipole moment mu (Debye): 1.31
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 893.2256
Zero-point vibrational energy (Hartree): 0.176126
Internal energy at 0 K (Hartree): -348.979563
Internal energy at 298.15 K (Hartree): -348.971192
Enthalpy at 298.15 K (Hartree): -348.970248
Free energy at 298.15 K (Hartree): -349.011446
Heat capacity at 298.15 K (cal/mol K): 32.868
Atomization energy at 0 K (kcal/mol): -1872.677618736
Atomization energy at 298.15 K (kcal/mol): -1885.20018834
Atomization enthalpy at 298.15 K (kcal/mol): -1896.462719872
Atomization free energy at 298.15 K (kcal/mol): -1739.185746639