Molecule SMILES: COCc1[nH]c(=O)[nH]n1
Rotational constants A, B, C (GHz): 4.57294, 0.8887, 0.76136
Dipole moment mu (Debye): 4.127
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1446.9531
Zero-point vibrational energy (Hartree): 0.12505
Internal energy at 0 K (Hartree): -471.235114
Internal energy at 298.15 K (Hartree): -471.226404
Enthalpy at 298.15 K (Hartree): -471.22546
Free energy at 298.15 K (Hartree): -471.269424
Heat capacity at 298.15 K (cal/mol K): 30.619
Atomization energy at 0 K (kcal/mol): -1547.044373366
Atomization energy at 298.15 K (kcal/mol): -1555.7981239161
Atomization enthalpy at 298.15 K (kcal/mol): -1564.6880439191
Atomization free energy at 298.15 K (kcal/mol): -1438.195407208