Molecule SMILES: COC(C)C(=O)C=O
Rotational constants A, B, C (GHz): 3.33753, 1.36406, 1.14064
Dipole moment mu (Debye): 1.8566
Isotropic polarizability alpha (Bohr^3): 62.72
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0974
HOMO-LUMO gap (Hartree): 0.1527
Electronic spatial extent r2 (Bohr^2): 1076.0729
Zero-point vibrational energy (Hartree): 0.126239
Internal energy at 0 K (Hartree): -420.877794
Internal energy at 298.15 K (Hartree): -420.868432
Enthalpy at 298.15 K (Hartree): -420.867488
Free energy at 298.15 K (Hartree): -420.912577
Heat capacity at 298.15 K (cal/mol K): 31.345
Atomization energy at 0 K (kcal/mol): -1536.1501896171
Atomization energy at 298.15 K (kcal/mol): -1544.4954318081
Atomization enthalpy at 298.15 K (kcal/mol): -1553.38597932
Atomization free energy at 298.15 K (kcal/mol): -1430.70796982