Molecule SMILES: CC1C2CC2(O)C11CO1
Rotational constants A, B, C (GHz): 2.08271, 1.78869, 1.28424
Dipole moment mu (Debye): 1.0233
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1070.4641
Zero-point vibrational energy (Hartree): 0.157626
Internal energy at 0 K (Hartree): -422.972611
Internal energy at 298.15 K (Hartree): -422.963974
Enthalpy at 298.15 K (Hartree): -422.963029
Free energy at 298.15 K (Hartree): -423.005402
Heat capacity at 298.15 K (cal/mol K): 33.534
Atomization energy at 0 K (kcal/mol): -1828.133892371
Atomization energy at 298.15 K (kcal/mol): -1839.6009918371
Atomization enthalpy at 298.15 K (kcal/mol): -1850.269272346
Atomization free energy at 298.15 K (kcal/mol): -1699.1996181411