Molecule SMILES: CC1C2(O)C3CC2C13O
Rotational constants A, B, C (GHz): 2.14528, 2.01178, 1.25812
Dipole moment mu (Debye): 2.6078
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1038.2277
Zero-point vibrational energy (Hartree): 0.157685
Internal energy at 0 K (Hartree): -422.951187
Internal energy at 298.15 K (Hartree): -422.94261
Enthalpy at 298.15 K (Hartree): -422.941666
Free energy at 298.15 K (Hartree): -422.983586
Heat capacity at 298.15 K (cal/mol K): 33.781
Atomization energy at 0 K (kcal/mol): -1814.6901395551
Atomization energy at 298.15 K (kcal/mol): -1826.194889561
Atomization enthalpy at 298.15 K (kcal/mol): -1836.863797579
Atomization free energy at 298.15 K (kcal/mol): -1685.509881797