Molecule SMILES: CCOC(=O)C(O)C=O
Rotational constants A, B, C (GHz): 3.11667, 0.89382, 0.76517
Dipole moment mu (Debye): 3.927
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1500.8976
Zero-point vibrational energy (Hartree): 0.132255
Internal energy at 0 K (Hartree): -496.137358
Internal energy at 298.15 K (Hartree): -496.127349
Enthalpy at 298.15 K (Hartree): -496.126405
Free energy at 298.15 K (Hartree): -496.173784
Heat capacity at 298.15 K (cal/mol K): 34.104
Atomization energy at 0 K (kcal/mol): -1658.5050319821
Atomization energy at 298.15 K (kcal/mol): -1667.332828594
Atomization enthalpy at 298.15 K (kcal/mol): -1676.815744602
Atomization free energy at 298.15 K (kcal/mol): -1544.710667395