Molecule SMILES: CC1=CC2CC3(O)C2C13
Rotational constants A, B, C (GHz): 2.91779, 1.54457, 1.2369
Dipole moment mu (Debye): 1.1534
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1069.5792
Zero-point vibrational energy (Hartree): 0.159734
Internal energy at 0 K (Hartree): -385.864979
Internal energy at 298.15 K (Hartree): -385.857261
Enthalpy at 298.15 K (Hartree): -385.856317
Free energy at 298.15 K (Hartree): -385.896627
Heat capacity at 298.15 K (cal/mol K): 31.581
Atomization energy at 0 K (kcal/mol): -1897.2696964461
Atomization energy at 298.15 K (kcal/mol): -1909.3141041921
Atomization enthalpy at 298.15 K (kcal/mol): -1919.98301221
Atomization free energy at 298.15 K (kcal/mol): -1767.8742031011