Molecule SMILES: CC1OC(CO)OC1C
Rotational constants A, B, C (GHz): 2.38158, 1.33089, 1.21915
Dipole moment mu (Debye): 2.3525
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1178.5222
Zero-point vibrational energy (Hartree): 0.181736
Internal energy at 0 K (Hartree): -461.372561
Internal energy at 298.15 K (Hartree): -461.363096
Enthalpy at 298.15 K (Hartree): -461.362152
Free energy at 298.15 K (Hartree): -461.406752
Heat capacity at 298.15 K (cal/mol K): 35.436
Atomization energy at 0 K (kcal/mol): -1942.0876442441
Atomization energy at 298.15 K (kcal/mol): -1954.8116442371
Atomization enthalpy at 298.15 K (kcal/mol): -1966.666544265
Atomization free energy at 298.15 K (kcal/mol): -1800.4048971701