Molecule SMILES: O=C1C2CC(O2)C1=O
Rotational constants A, B, C (GHz): 3.14633, 2.54193, 1.76623
Dipole moment mu (Debye): 4.2002
Isotropic polarizability alpha (Bohr^3): 54.8
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0887
HOMO-LUMO gap (Hartree): 0.1417
Electronic spatial extent r2 (Bohr^2): 720.9804
Zero-point vibrational energy (Hartree): 0.084063
Internal energy at 0 K (Hartree): -418.459408
Internal energy at 298.15 K (Hartree): -418.453393
Enthalpy at 298.15 K (Hartree): -418.452449
Free energy at 298.15 K (Hartree): -418.489641
Heat capacity at 298.15 K (cal/mol K): 22.616
Atomization energy at 0 K (kcal/mol): -1274.2944489711
Atomization energy at 298.15 K (kcal/mol): -1281.185752809
Atomization enthalpy at 298.15 K (kcal/mol): -1287.704316301
Atomization free energy at 298.15 K (kcal/mol): -1192.7389867681