Molecule SMILES: CC1OC1C(O)CO
Rotational constants A, B, C (GHz): 3.94629, 1.15395, 1.04195
Dipole moment mu (Debye): 1.3631
Isotropic polarizability alpha (Bohr^3): 64.58
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1172.6063
Zero-point vibrational energy (Hartree): 0.151814
Internal energy at 0 K (Hartree): -422.048282
Internal energy at 298.15 K (Hartree): -422.039226
Enthalpy at 298.15 K (Hartree): -422.038282
Free energy at 298.15 K (Hartree): -422.082455
Heat capacity at 298.15 K (cal/mol K): 32.506
Atomization energy at 0 K (kcal/mol): -1642.790324095
Atomization energy at 298.15 K (kcal/mol): -1653.104689528
Atomization enthalpy at 298.15 K (kcal/mol): -1663.18122905
Atomization free energy at 298.15 K (kcal/mol): -1523.5943620361