Molecule SMILES: CC(O)C1COC1C=O
Rotational constants A, B, C (GHz): 2.2693, 1.37966, 1.01599
Dipole moment mu (Debye): 4.7284
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1216.7064
Zero-point vibrational energy (Hartree): 0.156546
Internal energy at 0 K (Hartree): -460.141978
Internal energy at 298.15 K (Hartree): -460.132255
Enthalpy at 298.15 K (Hartree): -460.131311
Free energy at 298.15 K (Hartree): -460.178044
Heat capacity at 298.15 K (cal/mol K): 34.279
Atomization energy at 0 K (kcal/mol): -1797.7373564111
Atomization energy at 298.15 K (kcal/mol): -1808.522353594
Atomization enthalpy at 298.15 K (kcal/mol): -1819.191261612
Atomization free energy at 298.15 K (kcal/mol): -1670.6021504841