Molecule SMILES: COC(=O)C1CC1C=O
Rotational constants A, B, C (GHz): 3.09425, 0.9607, 0.85574
Dipole moment mu (Debye): 3.7497
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1384.9741
Zero-point vibrational energy (Hartree): 0.134029
Internal energy at 0 K (Hartree): -458.994046
Internal energy at 298.15 K (Hartree): -458.984718
Enthalpy at 298.15 K (Hartree): -458.983773
Free energy at 298.15 K (Hartree): -459.029263
Heat capacity at 298.15 K (cal/mol K): 32.315
Atomization energy at 0 K (kcal/mol): -1705.2513149371
Atomization energy at 298.15 K (kcal/mol): -1714.507072687
Atomization enthalpy at 298.15 K (kcal/mol): -1723.989361186
Atomization free energy at 298.15 K (kcal/mol): -1590.9543156411