Molecule SMILES: COCc1coc(=O)o1
Rotational constants A, B, C (GHz): 6.49467, 0.8042, 0.7221
Dipole moment mu (Debye): 5.2536
Isotropic polarizability alpha (Bohr^3): 64.17
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1492.5613
Zero-point vibrational energy (Hartree): 0.111366
Internal energy at 0 K (Hartree): -494.931604
Internal energy at 298.15 K (Hartree): -494.923179
Enthalpy at 298.15 K (Hartree): -494.922235
Free energy at 298.15 K (Hartree): -494.965881
Heat capacity at 298.15 K (cal/mol K): 29.059
Atomization energy at 0 K (kcal/mol): -1529.7351651101
Atomization energy at 298.15 K (kcal/mol): -1537.7798304901
Atomization enthalpy at 298.15 K (kcal/mol): -1546.0767544881
Atomization free energy at 298.15 K (kcal/mol): -1427.963245454