Molecule SMILES: CC1(C)C2(O)CC1(O)C2
Rotational constants A, B, C (GHz): 2.03664, 1.68985, 1.38416
Dipole moment mu (Debye): 2.2625
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1080.4579
Zero-point vibrational energy (Hartree): 0.180077
Internal energy at 0 K (Hartree): -424.17605
Internal energy at 298.15 K (Hartree): -424.166222
Enthalpy at 298.15 K (Hartree): -424.165278
Free energy at 298.15 K (Hartree): -424.210083
Heat capacity at 298.15 K (cal/mol K): 37.777
Atomization energy at 0 K (kcal/mol): -1955.451075908
Atomization energy at 298.15 K (kcal/mol): -1967.947917643
Atomization enthalpy at 298.15 K (kcal/mol): -1979.8028176711
Atomization free energy at 298.15 K (kcal/mol): -1813.925206084