Molecule SMILES: c1c(con1)COC=O
Rotational constants A, B, C (GHz): 4.95519, 0.83576, 0.75135
Dipole moment mu (Debye): 3.198
Isotropic polarizability alpha (Bohr^3): 64.19
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1407.16
Zero-point vibrational energy (Hartree): 0.100752
Internal energy at 0 K (Hartree): -473.826887
Internal energy at 298.15 K (Hartree): -473.819011
Enthalpy at 298.15 K (Hartree): -473.818067
Free energy at 298.15 K (Hartree): -473.861452
Heat capacity at 298.15 K (cal/mol K): 26.922
Atomization energy at 0 K (kcal/mol): -1452.0959865761
Atomization energy at 298.15 K (kcal/mol): -1459.5966016531
Atomization enthalpy at 298.15 K (kcal/mol): -1467.300529646
Atomization free energy at 298.15 K (kcal/mol): -1357.1381871511