Molecule SMILES: CC1OC(OC1=O)C=O
Rotational constants A, B, C (GHz): 3.30807, 1.17155, 0.93931
Dipole moment mu (Debye): 2.46
Isotropic polarizability alpha (Bohr^3): 62.84
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0555
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1202.5394
Zero-point vibrational energy (Hartree): 0.110292
Internal energy at 0 K (Hartree): -494.942293
Internal energy at 298.15 K (Hartree): -494.933727
Enthalpy at 298.15 K (Hartree): -494.932782
Free energy at 298.15 K (Hartree): -494.976734
Heat capacity at 298.15 K (cal/mol K): 29.681
Atomization energy at 0 K (kcal/mol): -1536.4426088111
Atomization energy at 298.15 K (kcal/mol): -1544.398795422
Atomization enthalpy at 298.15 K (kcal/mol): -1552.695091911
Atomization free energy at 298.15 K (kcal/mol): -1434.773600631