Molecule SMILES: OC12CC3(O)C4C1C2C34
Rotational constants A, B, C (GHz): 3.60652, 1.58644, 1.32986
Dipole moment mu (Debye): 2.3975
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 955.0819
Zero-point vibrational energy (Hartree): 0.135978
Internal energy at 0 K (Hartree): -421.764488
Internal energy at 298.15 K (Hartree): -421.757386
Enthalpy at 298.15 K (Hartree): -421.756442
Free energy at 298.15 K (Hartree): -421.795281
Heat capacity at 298.15 K (cal/mol K): 30.046
Atomization energy at 0 K (kcal/mol): -1697.877456678
Atomization energy at 298.15 K (kcal/mol): -1708.530676971
Atomization enthalpy at 298.15 K (kcal/mol): -1718.013592979
Atomization free energy at 298.15 K (kcal/mol): -1581.060381238