Molecule SMILES: COC(CO)C(C)=O
Rotational constants A, B, C (GHz): 2.37085, 1.73206, 1.11398
Dipole moment mu (Debye): 1.8108
Isotropic polarizability alpha (Bohr^3): 65.07
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1091.356
Zero-point vibrational energy (Hartree): 0.150443
Internal energy at 0 K (Hartree): -422.077556
Internal energy at 298.15 K (Hartree): -422.067821
Enthalpy at 298.15 K (Hartree): -422.066876
Free energy at 298.15 K (Hartree): -422.112524
Heat capacity at 298.15 K (cal/mol K): 33.511
Atomization energy at 0 K (kcal/mol): -1661.1600225611
Atomization energy at 298.15 K (kcal/mol): -1671.048309383
Atomization enthalpy at 298.15 K (kcal/mol): -1681.124221396
Atomization free energy at 298.15 K (kcal/mol): -1542.4629301571