Molecule SMILES: CC1OC1(CO)C1CC1
Rotational constants A, B, C (GHz): 2.63968, 1.27147, 1.00089
Dipole moment mu (Debye): 1.9982
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3395
Electronic spatial extent r2 (Bohr^2): 1267.4692
Zero-point vibrational energy (Hartree): 0.181231
Internal energy at 0 K (Hartree): -424.195623
Internal energy at 298.15 K (Hartree): -424.186132
Enthalpy at 298.15 K (Hartree): -424.185187
Free energy at 298.15 K (Hartree): -424.229788
Heat capacity at 298.15 K (cal/mol K): 35.9
Atomization energy at 0 K (kcal/mol): -1967.7333095651
Atomization energy at 298.15 K (kcal/mol): -1980.4416218331
Atomization enthalpy at 298.15 K (kcal/mol): -1992.295894352
Atomization free energy at 298.15 K (kcal/mol): -1826.2902709291