Molecule SMILES: CC1(O)C(O)C1CO
Rotational constants A, B, C (GHz): 3.20076, 1.46503, 1.35558
Dipole moment mu (Debye): 1.1825
Isotropic polarizability alpha (Bohr^3): 64.13
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 995.586
Zero-point vibrational energy (Hartree): 0.151767
Internal energy at 0 K (Hartree): -422.048248
Internal energy at 298.15 K (Hartree): -422.039263
Enthalpy at 298.15 K (Hartree): -422.038319
Free energy at 298.15 K (Hartree): -422.081183
Heat capacity at 298.15 K (cal/mol K): 33.722
Atomization energy at 0 K (kcal/mol): -1642.7689887891
Atomization energy at 298.15 K (kcal/mol): -1653.127907361
Atomization enthalpy at 298.15 K (kcal/mol): -1663.204446883
Atomization free energy at 298.15 K (kcal/mol): -1522.7961705881