Molecule SMILES: CC1OC(CO)C1C
Rotational constants A, B, C (GHz): 2.90929, 1.56696, 1.27361
Dipole moment mu (Debye): 2.7841
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1052.2952
Zero-point vibrational energy (Hartree): 0.176228
Internal energy at 0 K (Hartree): -386.125976
Internal energy at 298.15 K (Hartree): -386.117001
Enthalpy at 298.15 K (Hartree): -386.116057
Free energy at 298.15 K (Hartree): -386.159749
Heat capacity at 298.15 K (cal/mol K): 32.966
Atomization energy at 0 K (kcal/mol): -1827.87724119
Atomization energy at 298.15 K (kcal/mol): -1840.020167849
Atomization enthalpy at 298.15 K (kcal/mol): -1851.282699381
Atomization free energy at 298.15 K (kcal/mol): -1695.315337431