Molecule SMILES: O=C1C2CC3(CCC13)O2
Rotational constants A, B, C (GHz): 2.81485, 1.87597, 1.39392
Dipole moment mu (Debye): 3.1658
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 939.8749
Zero-point vibrational energy (Hartree): 0.137279
Internal energy at 0 K (Hartree): -421.784912
Internal energy at 298.15 K (Hartree): -421.77821
Enthalpy at 298.15 K (Hartree): -421.777266
Free energy at 298.15 K (Hartree): -421.815796
Heat capacity at 298.15 K (cal/mol K): 27.566
Atomization energy at 0 K (kcal/mol): -1710.6937004941
Atomization energy at 298.15 K (kcal/mol): -1721.5979243871
Atomization enthalpy at 298.15 K (kcal/mol): -1731.080840395
Atomization free energy at 298.15 K (kcal/mol): -1593.9337283731