Molecule SMILES: CC1COC(CO)C1=O
Rotational constants A, B, C (GHz): 2.80576, 1.20414, 0.96212
Dipole moment mu (Debye): 3.0545
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1260.2827
Zero-point vibrational energy (Hartree): 0.158481
Internal energy at 0 K (Hartree): -460.183109
Internal energy at 298.15 K (Hartree): -460.173925
Enthalpy at 298.15 K (Hartree): -460.172981
Free energy at 298.15 K (Hartree): -460.217512
Heat capacity at 298.15 K (cal/mol K): 33.472
Atomization energy at 0 K (kcal/mol): -1823.5474290901
Atomization energy at 298.15 K (kcal/mol): -1834.670653624
Atomization enthalpy at 298.15 K (kcal/mol): -1845.339561642
Atomization free energy at 298.15 K (kcal/mol): -1695.368675696