Molecule SMILES: CC1C2CC2C1(C)O
Rotational constants A, B, C (GHz): 2.53827, 2.11658, 1.71284
Dipole moment mu (Debye): 1.173
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 903.0004
Zero-point vibrational energy (Hartree): 0.175642
Internal energy at 0 K (Hartree): -348.979692
Internal energy at 298.15 K (Hartree): -348.971266
Enthalpy at 298.15 K (Hartree): -348.970322
Free energy at 298.15 K (Hartree): -349.011602
Heat capacity at 298.15 K (cal/mol K): 33.167
Atomization energy at 0 K (kcal/mol): -1872.7585673971
Atomization energy at 298.15 K (kcal/mol): -1885.2466240061
Atomization enthalpy at 298.15 K (kcal/mol): -1896.509155538
Atomization free energy at 298.15 K (kcal/mol): -1739.283638043