Molecule SMILES: CCC1C(C)(O)C1(C)O
Rotational constants A, B, C (GHz): 1.96208, 1.28476, 1.10805
Dipole moment mu (Debye): 2.0496
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1310.2726
Zero-point vibrational energy (Hartree): 0.201597
Internal energy at 0 K (Hartree): -425.419697
Internal energy at 298.15 K (Hartree): -425.408432
Enthalpy at 298.15 K (Hartree): -425.407488
Free energy at 298.15 K (Hartree): -425.455292
Heat capacity at 298.15 K (cal/mol K): 42.001
Atomization energy at 0 K (kcal/mol): -2107.9991413171
Atomization energy at 298.15 K (kcal/mol): -2121.3713581071
Atomization enthalpy at 298.15 K (kcal/mol): -2134.412250145
Atomization free energy at 298.15 K (kcal/mol): -1954.082478779