Molecule SMILES: CCC1(C)C2CC2C1O
Rotational constants A, B, C (GHz): 2.22629, 1.45405, 1.25921
Dipole moment mu (Debye): 1.5717
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1176.6054
Zero-point vibrational energy (Hartree): 0.204736
Internal energy at 0 K (Hartree): -388.266625
Internal energy at 298.15 K (Hartree): -388.256938
Enthalpy at 298.15 K (Hartree): -388.255994
Free energy at 298.15 K (Hartree): -388.300314
Heat capacity at 298.15 K (cal/mol K): 37.831
Atomization energy at 0 K (kcal/mol): -2148.620936432
Atomization energy at 298.15 K (kcal/mol): -2162.9839899331
Atomization enthalpy at 298.15 K (kcal/mol): -2176.024881971
Atomization free energy at 298.15 K (kcal/mol): -1993.7642654121