Molecule SMILES: CC1(O)COC1=O
Rotational constants A, B, C (GHz): 3.65301, 2.62796, 2.2389
Dipole moment mu (Debye): 3.314
Isotropic polarizability alpha (Bohr^3): 49.68
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 648.3864
Zero-point vibrational energy (Hartree): 0.100436
Internal energy at 0 K (Hartree): -381.612501
Internal energy at 298.15 K (Hartree): -381.605481
Enthalpy at 298.15 K (Hartree): -381.604536
Free energy at 298.15 K (Hartree): -381.643329
Heat capacity at 298.15 K (cal/mol K): 24.923
Atomization energy at 0 K (kcal/mol): -1273.8671153421
Atomization energy at 298.15 K (kcal/mol): -1281.01569787
Atomization enthalpy at 298.15 K (kcal/mol): -1288.127257367
Atomization free energy at 298.15 K (kcal/mol): -1188.441177627