Molecule SMILES: COC(=O)C1OCC1=O
Rotational constants A, B, C (GHz): 3.10532, 1.16229, 0.96454
Dipole moment mu (Debye): 1.1149
Isotropic polarizability alpha (Bohr^3): 63.73
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1218.9567
Zero-point vibrational energy (Hartree): 0.109856
Internal energy at 0 K (Hartree): -494.914645
Internal energy at 298.15 K (Hartree): -494.905693
Enthalpy at 298.15 K (Hartree): -494.904749
Free energy at 298.15 K (Hartree): -494.949842
Heat capacity at 298.15 K (cal/mol K): 30.171
Atomization energy at 0 K (kcal/mol): -1519.0932399791
Atomization energy at 298.15 K (kcal/mol): -1526.807208116
Atomization enthalpy at 298.15 K (kcal/mol): -1535.104132114
Atomization free energy at 298.15 K (kcal/mol): -1417.8986286031