Molecule SMILES: COC(C)C(O)C=O
Rotational constants A, B, C (GHz): 2.92058, 1.54171, 1.16941
Dipole moment mu (Debye): 3.189
Isotropic polarizability alpha (Bohr^3): 65.38
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1067.622
Zero-point vibrational energy (Hartree): 0.15009
Internal energy at 0 K (Hartree): -422.074045
Internal energy at 298.15 K (Hartree): -422.064487
Enthalpy at 298.15 K (Hartree): -422.063543
Free energy at 298.15 K (Hartree): -422.108573
Heat capacity at 298.15 K (cal/mol K): 33.239
Atomization energy at 0 K (kcal/mol): -1658.9568384621
Atomization energy at 298.15 K (kcal/mol): -1668.9561943771
Atomization enthalpy at 298.15 K (kcal/mol): -1679.032733899
Atomization free energy at 298.15 K (kcal/mol): -1539.9836420981