Molecule SMILES: COCC(O)C1(C)CC1
Rotational constants A, B, C (GHz): 2.24074, 1.11676, 0.94162
Dipole moment mu (Debye): 1.8021
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1411.1928
Zero-point vibrational energy (Hartree): 0.202977
Internal energy at 0 K (Hartree): -425.399099
Internal energy at 298.15 K (Hartree): -425.388218
Enthalpy at 298.15 K (Hartree): -425.387273
Free energy at 298.15 K (Hartree): -425.435469
Heat capacity at 298.15 K (cal/mol K): 39.506
Atomization energy at 0 K (kcal/mol): -2095.073710935
Atomization energy at 298.15 K (kcal/mol): -2108.686891181
Atomization enthalpy at 298.15 K (kcal/mol): -2121.72715571
Atomization free energy at 298.15 K (kcal/mol): -1941.6433678721