Molecule SMILES: COC(=O)C(=O)C=O
Rotational constants A, B, C (GHz): 5.36175, 1.22097, 1.00079
Dipole moment mu (Debye): 3.7403
Isotropic polarizability alpha (Bohr^3): 52.79
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.124
HOMO-LUMO gap (Hartree): 0.1315
Electronic spatial extent r2 (Bohr^2): 1078.7569
Zero-point vibrational energy (Hartree): 0.080226
Internal energy at 0 K (Hartree): -455.638361
Internal energy at 298.15 K (Hartree): -455.629777
Enthalpy at 298.15 K (Hartree): -455.628832
Free energy at 298.15 K (Hartree): -455.673469
Heat capacity at 298.15 K (cal/mol K): 27.215
Atomization energy at 0 K (kcal/mol): -1249.913214285
Atomization energy at 298.15 K (kcal/mol): -1255.191819993
Atomization enthalpy at 298.15 K (kcal/mol): -1261.709755976
Atomization free energy at 298.15 K (kcal/mol): -1171.160834785