Molecule SMILES: CC1COCC(CO)C1
Rotational constants A, B, C (GHz): 3.03492, 0.99841, 0.79487
Dipole moment mu (Debye): 2.5617
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1489.9337
Zero-point vibrational energy (Hartree): 0.206486
Internal energy at 0 K (Hartree): -425.436572
Internal energy at 298.15 K (Hartree): -425.42701
Enthalpy at 298.15 K (Hartree): -425.426066
Free energy at 298.15 K (Hartree): -425.470725
Heat capacity at 298.15 K (cal/mol K): 36.337
Atomization energy at 0 K (kcal/mol): -2118.5883556921
Atomization energy at 298.15 K (kcal/mol): -2133.029220309
Atomization enthalpy at 298.15 K (kcal/mol): -2146.070112347
Atomization free energy at 298.15 K (kcal/mol): -1963.766825176